id
int64 553
295M
| buildingblock1_smiles
stringclasses 271
values | buildingblock2_smiles
stringclasses 693
values | buildingblock3_smiles
stringclasses 866
values | molecule_smiles
stringlengths 44
121
| protein_name
stringclasses 3
values | binds
int64 0
1
|
|---|---|---|---|---|---|---|
107,738,433 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | CCSCCN.Cl | CCSCCNc1nc(Nc2cccc(-n3cncn3)c2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | BRD4 | 0 |
126,184,135 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2ccc(Cl)nc2)n1 | HSA | 0 |
283,919,785 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCc3cnoc3C3CC3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)c(Cl)c1 | HSA | 0 |
113,862,904 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cn1nccc1N | Cn1nccc1Nc1nc(NCC2CC3(C2)CC3(F)F)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
217,202,610 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | N#Cc1cnn(-c2ccccc2)c1N | Cc1ccc(Nc2nc(Nc3cccnc3C(=O)N[Dy])nc(Nc3c(C#N)cnn3-c3ccccc3)n2)cc1Br | BRD4 | 0 |
49,848,299 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(NCc2ccccn2)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
92,236,368 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)sc2c1CCCC2 | BRD4 | 0 |
116,901,117 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | N#Cc1ccc(N)cc1C(F)(F)F | Cc1c(F)cccc1Nc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
284,651,903 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Nc1cc(F)c(F)c(F)c1 | COc1nc(Cl)ncc1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
243,270,846 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(NCc2ccc(SC)c(C#N)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
63,100,042 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1nccc(=O)[nH]1 | Cn1cc(C[C@@H](Nc2nc(Nc3nccc(=O)[nH]3)nc(Nc3ccccc3-c3nnn[nH]3)n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
18,467,680 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccnc2)cs1 | Nc1cc(Cl)nc(Cl)n1 | CC(C)CC(Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2nc(-c3cccnc3)cs2)n1)C(=O)N[Dy] | HSA | 0 |
236,650,393 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1c(F)ccc(F)c1CN.Cl | NCc1cccc(N2CCOCC2)c1 | COc1c(F)ccc(F)c1CNc1nc(NCc2cccc(N3CCOCC3)c2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 0 |
66,267,113 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(Cl)cn1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4ccc(Cl)cn4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)cn2)CC1 | sEH | 0 |
40,683,343 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1cc(Cl)c(F)c(Cl)c1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2cc(C)c(Cl)cn2)n1 | HSA | 0 |
45,597,952 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Nc1cnc(Cl)cn1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2cnc(Cl)cn2)n1 | HSA | 0 |
227,479,822 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Nc1c(F)cccc1F | O=C(N[Dy])c1ccc2nc(Nc3nc(Nc4cc(F)cc(F)c4)nc(Nc4c(F)cccc4F)n3)sc2c1 | HSA | 0 |
290,850,826 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | HSA | 0 |
47,272,577 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cl.Cl.NCc1nc2cnccc2s1 | Cc1cnc(Nc2nc(NCc3nc4cnccc4s3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)cn1 | sEH | 0 |
96,705,566 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)n(C(C)C)n1 | sEH | 0 |
65,578,607 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(CN)C1CCOC1 | Cc1ccc(N)c(Cl)n1 | COC(CNc1nc(Nc2ccc(C)nc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)C1CCOC1 | sEH | 0 |
208,360,002 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cc1ccc(CN)n1C | COc1ccc(Nc2nc(NCc3ccc(C)n3C)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 0 |
265,401,780 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCc2cscc2C(F)(F)F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
154,579,554 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cc(Br)ccc2c1 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2ccc3cc(Br)ccc3c2)n1 | BRD4 | 0 |
71,265,129 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cc1nnc(N)s1 | CC1CCc2nc(CN)sc2C1 | Cc1nnc(Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
27,242,520 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | C=C(C)COCCN.Cl | Cl.NCC1CCCC2(CCC2)C1O | C=C(C)COCCNc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2cc(C(=O)OC)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
41,895,574 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cc(Cl)c(O)c(Cl)c1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)c1 | HSA | 0 |
63,470,880 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cccc(N)c1F | C[Si](C)(C)C#Cc1ccc(N)cn1 | COc1cccc(Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1F | BRD4 | 0 |
227,220,186 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCCNC(=O)c4ccc(Cl)cc4)nc(NCc4ccc5ccccc5n4)n3)sc2c1 | BRD4 | 0 |
238,180,072 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCc1noc(C2CCOCC2)n1 | Nc1ccc2c(c1)oc1ccccc12 | O=C(CC1(CNc2nc(NCc3noc(C4CCOCC4)n3)nc(Nc3ccc4c(c3)oc3ccccc34)n2)CCCCC1)N[Dy] | HSA | 0 |
193,760,577 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | NCCOc1cccnc1 | O=C(N[Dy])c1ccc(Nc2nc(NCCOc3cccnc3)nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)n2)c(OC(F)(F)F)c1 | BRD4 | 0 |
23,789,495 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Cc1nc(CCN)sc1C | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCc2nc(C)c(C)s2)nc(Nc2ccc(F)cc2Cl)n1 | sEH | 0 |
58,326,901 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC=C(Cl)Cl | Nc1cccc(OC(F)F)c1 | Cc1ccc(Nc2nc(NCC=C(Cl)Cl)nc(Nc3cccc(OC(F)F)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
153,051,039 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Nc1n[nH]c2cc(F)ccc12 | Cn1c(CNc2nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)nc(Nc3n[nH]c4cc(F)ccc34)n2)n[nH]c1=O | BRD4 | 0 |
178,966,548 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Cl.Cl.NCc1cncc(F)c1 | COc1cnc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
225,286,967 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2cc(Cl)ccc2F)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
113,372,521 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Nc1n[nH]c2cc(Cl)ccc12 | CC1(C)OB(c2ccc(Nc3nc(Nc4n[nH]c5cc(Cl)ccc45)nc(N[C@H](C(=O)N[Dy])C4CCCCC4)n3)cc2)OC1(C)C | HSA | 0 |
239,847,101 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCC(=O)N[Dy])nc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)n1 | sEH | 0 |
182,664,731 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)(C)c1nnc(CNc2nc(NC3=NC(=O)CS3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)s1 | sEH | 0 |
19,216,173 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | C[Si](C)(C)C#Cc1ccc(N)cn1 | CC(OC(C)(C)C)C(Nc1nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)nc(Nc2ccc(C#C[Si](C)(C)C)nc2)n1)C(=O)N[Dy] | BRD4 | 0 |
11,380,006 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCCn1cnc2ccsc2c1=O | NCc1nc2c(s1)CCCC2 | CC(=O)c1ccc(C[C@H](Nc2nc(NCCn3cnc4ccsc4c3=O)nc(NCc3nc4c(s3)CCCC4)n2)C(=O)N[Dy])cc1 | HSA | 0 |
257,179,423 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(O)(CN)CN1CCOCC1 | Nc1ncco1 | CC(O)(CNc1nc(Nc2ncco2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1)CN1CCOCC1 | HSA | 0 |
230,482,132 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)CCSC1 | HSA | 0 |
137,342,461 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Nc1ccc2nccn2c1 | CC1(C)OB(c2ccc(Nc3nc(Nc4ccc5nccn5c4)nc(Nc4c(C(=O)N[Dy])ccc(Br)c4F)n3)cc2)OC1(C)C | HSA | 0 |
160,754,306 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C1NC(=O)[C@H](CCCNc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)N1 | sEH | 0 |
86,748,746 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(Nc2ccc3c(ccn3C)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
73,117,879 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | CC(=O)c1ccc(N)c(F)c1 | CCON(CC)C(=O)CNc1nc(Nc2ccc(C(C)=O)cc2F)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
146,915,723 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2ccc(N3CCOCC3)cn2)n1 | sEH | 0 |
157,451,838 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | Nc1cc(CO)ccn1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2cc(CO)ccn2)n1 | BRD4 | 0 |
228,471,743 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cl.NCc1cscc1C(F)(F)F | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCCCCN5CCCC5)nc(NCc5cscc5C(F)(F)F)n4)[nH]c(=O)c3n2)cc1 | sEH | 0 |
174,908,913 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCCCCF)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | BRD4 | 0 |
81,750,741 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | CC(C)(CCC#N)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | BRD4 | 0 |
56,522,219 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)CNCC2 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | sEH | 0 |
172,528,445 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1ccc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
11,514,330 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCOc1ccc(F)c(F)c1 | Cn1cc(-c2ccccc2CN)cn1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCCOc3ccc(F)c(F)c3)nc(NCc3ccccc3-c3cnn(C)c3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
269,998,938 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc(Cl)nc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc(=O)n(C)c1=O | BRD4 | 0 |
45,018,993 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | NCc1ccon1 | Cc1cc(Cl)ncc1Nc1nc(NCc2ccon2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | BRD4 | 0 |
76,562,518 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | COc1nc(Br)ccc1Nc1nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc(NC2(C(=O)N[Dy])CCC2)n1 | HSA | 0 |
87,359,191 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | NCC1(C2CC2)CCCO1 | COC(CNc1nc(NCC2(C3CC3)CCCO2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1)C1CCOC1 | HSA | 0 |
222,308,228 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Nc1ccnc(Cl)n1 | CC(CNc1nc(Nc2ccnc(Cl)n2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1)OC(C)(C)C | sEH | 0 |
231,322,995 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | CN(C)C1(CN)CCSC1 | Cc1cc(F)ncc1CNc1nc(NCC2(N(C)C)CCSC2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
167,201,149 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(NCC(c3cccs3)N3CCOCC3)n2)c1 | HSA | 0 |
71,961,622 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CC(CNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1)Oc1ccc(Cl)cc1 | HSA | 0 |
208,367,743 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Cc1[nH][nH]c(=O)c1CCN | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCc3c(C)[nH][nH]c3=O)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)n1 | HSA | 0 |
191,868,741 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | CCOCCCNc1nc(Nc2ccc(C(=O)N[Dy])cc2O)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | BRD4 | 0 |
188,763,314 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | CS(=O)(=O)c1cccc(N)c1 | COc1cccc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)n1 | sEH | 0 |
117,458,681 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | sEH | 0 |
196,219,905 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Nc1ccc2c(c1)COC2=O | CCOC(=O)c1csc(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
236,225,557 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(Nc2ccc(Cl)cn2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1 | HSA | 0 |
282,250,340 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCCN2CCC(C)(F)C2)nc(N2CSC[C@H]2C(=O)N[Dy])n1)OC | sEH | 0 |
252,708,862 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2nc(Cl)ccc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | HSA | 0 |
259,973,257 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Nc1ncns1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2ncns2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | HSA | 0 |
224,077,933 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(N[Dy])c1sc(Nc2nc(NCC3(CO)CCOC3)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)nc1C(F)(F)F | HSA | 0 |
39,567,281 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cc(C)nc(N)n1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3nc(C)cc(C)n3)nc(Nc3cccc(OC)c3C(=O)N[Dy])n2)n1 | sEH | 0 |
92,483,920 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2ccc3ncoc3c2)n1 | HSA | 0 |
16,568,546 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccc(N)cc1 | Nc1[nH]c(=O)ncc1F | COCc1ccc(Nc2nc(Nc3[nH]c(=O)ncc3F)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1 | sEH | 0 |
278,090,464 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccc([N+](=O)[O-])c(N)n1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2ccc(CC(=O)N[Dy])cc2)nc(Nc2nc(OC)ccc2[N+](=O)[O-])n1 | HSA | 0 |
16,408,587 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(O)CCN | Nc1cnc(Cl)c(Cl)c1 | CC(O)CCNc1nc(Nc2cnc(Cl)c(Cl)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
43,871,621 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)c1 | Nc1cncnc1 | COc1cncc(Nc2nc(Nc3cncnc3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)c1 | sEH | 0 |
59,707,189 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2cc(N3CCCC3)ccn2)n1 | HSA | 0 |
206,464,026 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC3(F)CCCCC3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)CCC1 | BRD4 | 0 |
206,675,727 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCCC(O)C4CCCC4)nc(Nc4nc(Cl)c5[nH]cnc5n4)n3)ccc2c1 | BRD4 | 0 |
179,816,885 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Nc1cc(F)ccn1 | CC(CNc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2cc(F)ccn2)n1)OC(C)(C)C | sEH | 0 |
180,005,639 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Nc1ccc2nccnc2c1 | COc1cc(CNc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3ccc4nccnc4c3)n2)c(Br)cn1 | sEH | 0 |
98,371,931 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cc1ccncc1N | CSc1ccc(CNc2nc(Nc3cnccc3C)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1C#N | sEH | 0 |
137,172,752 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)nc(Nc3cccc4cnccc34)n2)nc2c1CCCC2 | sEH | 0 |
41,931,796 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cn1nnc(CN)c1C(F)F | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCc4nnn(C)c4C(F)F)nc(Nc4cc(S(C)(=O)=O)ccc4C(=O)N[Dy])n3)CCCO2)cn1 | HSA | 0 |
140,590,905 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Br.Br.NCC1CCCN1c1cccnn1 | CC(CNc1nc(NCC2CCCN2c2cccnn2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1)OC(C)(C)C | BRD4 | 0 |
104,081,845 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | NCc1cccnc1OC(F)F | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCCC2CC2)nc(NCc2cccnc2OC(F)F)n1 | HSA | 0 |
133,018,275 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1ncnc(Cl)c1Cl | CCOC(=O)c1cnc(Nc2nc(Nc3ncnc(Cl)c3Cl)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)cn1 | BRD4 | 0 |
147,824,700 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCC45CCCC(CO4)C5)nc(Nc4c(Cl)cccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
105,299,232 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | N#Cc1nc[nH]c1N | N#Cc1cccnc1Nc1nc(Nc2[nH]cnc2C#N)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | BRD4 | 0 |
263,102,247 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1cn2nc(Cl)ccc2n1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCC(=O)NC2CCC2)nc(Nc2cn3nc(Cl)ccc3n2)n1)N[Dy] | BRD4 | 0 |
99,852,647 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ncccc3C#N)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)sn1 | sEH | 0 |
126,617,721 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COc1cc(CNc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c2ccccc2n1 | BRD4 | 0 |
121,300,923 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | Nc1n[nH]c2cc(Cl)ccc12 | Cc1cc(Nc2nc(Nc3n[nH]c4cc(Cl)ccc34)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)ncn1 | BRD4 | 0 |
221,372,923 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Cc1ccsc1CN | COC(CNc1nc(NCc2sccc2C)nc(Nc2cnccc2C(=O)N[Dy])n1)C1CCCOC1 | HSA | 0 |
199,682,323 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(NCC3CCCC3NS(C)(=O)=O)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)cc1OC | HSA | 0 |
113,842,850 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCC(=O)NCc2ccncc2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
28,954,811 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Cl.NCc1cnc(Cl)s1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCn2cnc3sccc3c2=O)nc(NCc2cnc(Cl)s2)n1 | sEH | 0 |