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 |
|---|---|---|---|---|---|---|
61,652,847 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)n1 | BRD4 | 0 |
173,362,189 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C(=O)C1CCC(CN)O1.Cl | NCc1ccon1 | CN(C)C(=O)C1CCC(CNc2nc(NCc3ccon3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)O1 | HSA | 0 |
260,612,817 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1c(F)ccc(F)c1CN.Cl | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)[nH]1 | BRD4 | 0 |
138,050,593 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCCN2CC[C@@H](O)C2)nc(Nc2nc3ccc(Cl)cc3s2)n1 | HSA | 0 |
293,572,523 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | NCCCc1cc(=O)[nH][nH]1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCCCc2cc(=O)[nH][nH]2)nc(NCc2cccc(-n3ccnn3)c2)n1 | sEH | 0 |
94,862,741 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | NCC(c1cccc(F)c1)N1CCOCC1 | CC1CCCC(CNc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)O1 | sEH | 0 |
80,959,033 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cc1cc(O)ccc1N | Cc1cc(C#N)c(Nc2nc(Nc3ccc(O)cc3C)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)s1 | HSA | 0 |
102,203,657 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1ccc(F)c(Cl)c1F | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2ccc(F)c(Cl)c2F)n1 | sEH | 0 |
89,581,800 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | COc1cc(Nc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
198,270,250 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])c1cc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3ncccc3F)n2)ccc1Cl | HSA | 0 |
50,363,636 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1cc(Cl)nc(Cl)n1 | COc1cc(F)ccc1Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | sEH | 0 |
54,660,453 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | COc1ccc(OC)c(N)c1 | COC(=O)c1ccc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C)nc(Nc3cc(OC)ccc3OC)n2)cc1OC | BRD4 | 0 |
157,724,110 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(Nc2c3ccccc3nc3ccccc23)n1 | HSA | 0 |
199,991,291 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Nc1ccc(CC2COC(=O)N2)cc1 | O=C1NC(Cc2ccc(Nc3nc(NCCNC(=O)c4ccno4)nc(Nc4ccc(Cl)nc4C(=O)N[Dy])n3)cc2)CO1 | sEH | 0 |
265,863,981 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCc4nnc(C(C)(C)C)s4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)cn2)CC1 | BRD4 | 0 |
102,421,401 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | Cc1ccc(N)c(CO)c1 | C=CCOC(C)CNc1nc(Nc2ccc(C)cc2CO)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | BRD4 | 0 |
28,759,296 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)nc(Nc2ccc(Cl)c(C)n2)n1 | BRD4 | 0 |
100,685,221 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NC(=N)CCCN)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
290,731,284 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | CC(CN)S(C)=O | CC(CNc1nc(Nc2ccc(N3CCOCC3)cn2)nc(N2CC[C@@H]2C(=O)N[Dy])n1)S(C)=O | BRD4 | 0 |
153,000,235 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCCNC(=O)c3cnccn3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)c(C)o1 | HSA | 0 |
262,915,359 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cl.Cl.NCc1nc2cnccc2s1 | Cc1cc(F)ncc1CNc1nc(NCc2nc3cnccc3s2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | BRD4 | 0 |
173,369,010 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | CN(CC(F)(F)F)C(=O)CNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
193,177,843 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc3c(C)cc(=O)oc3c2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | HSA | 0 |
197,542,072 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cl.Cl.NCC#Cc1cccnc1 | Cc1cc(C)c(Nc2nc(NCC#Cc3cccnc3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)c([N+](=O)[O-])c1 | HSA | 0 |
269,680,185 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCC=C(Cl)Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 0 |
295,199,377 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)cc(Cl)n1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4nc(Cl)cc(Cl)n4)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n3)cc2)ccn1 | HSA | 0 |
141,515,072 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | sEH | 0 |
79,261,565 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)nn1C | sEH | 0 |
62,815,945 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | N#Cc1ccnc(N)c1 | CC(CN)S(C)=O | CC(CNc1nc(Nc2cc(C#N)ccn2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
66,615,584 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
237,358,858 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CC(Nc1nc(NCC(=O)NCCN2CCOCC2)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
250,538,260 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ncc(Cl)c(Cl)n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 0 |
135,870,988 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)nc1Cl | HSA | 0 |
230,244,782 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cl.Cl.NCC(O)c1ccncc1 | Cc1cc(Nc2nc(NCC(O)c3ccncc3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)ccn1 | sEH | 0 |
260,201,884 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccc(F)cc1CO | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(Nc4ccc(F)cc4CO)nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)cc(C(F)(F)F)c2)cn1 | HSA | 0 |
71,954,055 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCNC(=O)NC(C)C)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
34,481,728 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1nc2c(s1)CCCC2 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3nc4c(s3)CCCC4)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n2)c1 | HSA | 0 |
102,359,072 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2nc(Cl)cc(Cl)n2)n1 | sEH | 0 |
98,814,562 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccncc1Cl | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCCC2CSC2)nc(Nc2ccncc2Cl)n1 | HSA | 0 |
34,882,203 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CC(=O)Nc1cccc(N)n1 | Nc1ccc(N2CCCC2=O)cc1 | COc1ccc(C[C@H](Nc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(Nc3cccc(NC(C)=O)n3)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
72,063,696 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1cc(F)c(F)c(F)c1 | CN1CCN(Cc2ccc(Nc3nc(Nc4cc(F)c(F)c(F)c4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | BRD4 | 0 |
66,336,578 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2cc(Br)ccc2c1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(Nc2ccc3cc(Br)ccc3c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
88,909,454 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c1 | sEH | 0 |
202,359,734 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCc2cc(F)cc(F)c2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1)S(C)=O | sEH | 0 |
47,243,405 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | COc1c(F)cc(N)cc1F | COc1c(F)cc(Nc2nc(NCc3nc(C)ccc3O)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)cc1F | sEH | 0 |
217,255,716 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3nnc(C)s3)nc(Nc3cccnc3C(=O)N[Dy])n2)cc(OC)c1 | BRD4 | 0 |
73,666,060 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.NCCc1ccno1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCCc2ccno2)nc(NCc2nnc(-c3ccncc3)[nH]2)n1 | HSA | 0 |
257,400,077 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1ccnc(N)c1 | Cn1ccc(N)n1 | COc1ccnc(Nc2nc(Nc3ccn(C)n3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c1 | sEH | 0 |
5,130,963 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCCCN1CCCC1 | Cl.NCC1CCC2(CCC2)CO1 | C#CC[C@H](Nc1nc(NCCCCN2CCCC2)nc(NCC2CCC3(CCC3)CO2)n1)C(=O)N[Dy] | BRD4 | 0 |
283,593,672 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | CC(C)(C)c1ocnc1CN.Cl | Cc1c(CNc2nc(NCc3ncoc3C(C)(C)C)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)oc2ccc(F)cc12 | BRD4 | 0 |
151,987,663 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 0 |
180,307,860 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | NCC1CN2CCN1CC2 | O=C(CNc1nc(NCC2CN3CCN2CC3)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1)NCc1ccncc1 | BRD4 | 0 |
56,758,271 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCOC(=O)c1cnc(N)cn1 | COc1cc(C)c(N)cn1 | CCOC(=O)c1cnc(Nc2nc(Nc3cnc(OC)cc3C)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
28,382,310 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | Cc1cc(CN)c(C)s1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cc(C)sc2C)nc(NCC(C)S(C)=O)n1 | BRD4 | 0 |
183,920,048 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cl.NCCNC(N)=O | NC(=O)NCCNc1nc(Nc2ccc(-n3cncn3)cc2)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | sEH | 0 |
237,602,098 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CCN(CCCN)S(C)(=O)=O | Cl.NCC1CCOC2(CCOCC2)C1 | CCN(CCCNc1nc(NCC2CCOC3(CCOCC3)C2)nc(NCC2(CC(=O)N[Dy])CCCCC2)n1)S(C)(=O)=O | HSA | 0 |
15,250,439 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | C#CCOc1ccc(CN)cc1.Cl | Cc1sc(CN)nc1C(C)C | C#CCOc1ccc(CNc2nc(NCc3nc(C(C)C)c(C)s3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)cc1 | sEH | 0 |
235,906,191 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(NCC2Cc3ccccc3C2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | BRD4 | 0 |
176,757,322 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cc1nc(CN)ccc1C(C)O.Cl.Cl | COc1ccc(Cl)c(Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
172,263,175 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | CN(C)c1cccnc1CN | CCOc1ccnc(Nc2nc(NCc3ncccc3N(C)C)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
49,735,351 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1ncnc2[nH]ncc12 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 0 |
34,061,933 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cnc(N)cn1 | CC(CN)c1c(Cl)cccc1Cl | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(Nc3cnc(OC)cn3)n2)c1 | sEH | 0 |
138,666,526 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cl.Cl.NCCc1nc2c(s1)COCC2 | CS(=O)(=O)NC1CCCC1CNc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | HSA | 0 |
86,890,685 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Cl.NCCCNC(=O)C1CCC1 | O=C(NCCCNc1nc(NCc2cccs2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1)C1CCC1 | sEH | 0 |
115,672,095 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Cc1cc(CN)cc(Cl)n1.Cl.Cl | COC(=O)c1cscc1Nc1nc(NCc2cc(C)nc(Cl)c2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
96,453,860 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCC2CC2)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | sEH | 0 |
123,273,563 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCCNC(=O)c1cccnc1 | CNC(=O)c1ccc(Nc2nc(NCCNC(=O)c3cccnc3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1F | sEH | 0 |
50,041,328 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1cn[nH]c1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(Nc2cn[nH]c2)nc(Nc2cn[nH]c2)n1 | sEH | 0 |
205,099,345 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Nc1cncc(F)c1 | COc1ccc(OC)c(Nc2nc(Nc3cncc(F)c3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
119,301,208 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(Nc2ncnc(=O)[nH]2)n1 | HSA | 0 |
150,440,502 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cn1cc(C2(CN)CCCO2)cn1 | CCN(CCCNc1nc(NCC2(c3cnn(C)c3)CCCO2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1)S(C)(=O)=O | BRD4 | 0 |
85,806,374 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])[C@H](Nc1nc(NCc2ccncn2)nc(Nc2cn3nc(Cl)ccc3n2)n1)C1CCCC1 | sEH | 0 |
234,782,701 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCC(F)(F)C(F)(F)F | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCC(F)(F)C(F)(F)F)nc(N3CC(C(=O)N[Dy])C3)n2)nc1C | HSA | 0 |
222,014,999 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | NCc1sncc1Br | O=C(N[Dy])c1ccncc1Nc1nc(NCc2sncc2Br)nc(Nc2cc(CO)ccn2)n1 | sEH | 0 |
79,025,974 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCC3OCCc4ccsc43)nc(NC3(C(=O)N[Dy])CCCCC3)n2)[nH]c1=O | HSA | 0 |
284,396,985 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)Cn1cnc2c(Nc3nc(Nc4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 0 |
158,612,713 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
127,439,542 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3nccc(-c4cccnc4)n3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)n1 | HSA | 0 |
282,302,567 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCCS(=O)CC)nc(N3CSC[C@H]3C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
77,060,210 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Nc1nccc(=O)[nH]1 | O=C(N[Dy])C1(Nc2nc(NCc3c(Br)cncc3Br)nc(Nc3nccc(=O)[nH]3)n2)CCC1 | sEH | 0 |
45,025,125 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | Cc1n[nH]c(N)c1C | Cc1cc(Cl)cc(Nc2nc(Nc3[nH]nc(C)c3C)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
175,152,647 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
47,921,355 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(Nc2nccnc2Br)n1 | BRD4 | 0 |
221,843,883 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2cnccc2C(=O)N[Dy])n1 | BRD4 | 0 |
86,166,561 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | COc1ccncc1CN | CCOC(=O)c1cccnc1Nc1nc(NCc2cnccc2OC)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
36,355,579 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cccc(OCCCN)c1C.Cl | COc1ccccc1-c1nnc(N)s1 | COc1ccc(Nc2nc(NCCCOc3cccc(C)c3C)nc(Nc3nnc(-c4ccccc4OC)s3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
291,279,577 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Cn1nnc(N)n1 | Cc1ccc(C#N)cc1Nc1nc(Nc2nnn(C)n2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
277,664,787 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Nc1ccc2c(c1)CNC2=O | O=C(C[C@H]1Cc2ccccc2CN1c1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2ccc3c(c2)CNC3=O)n1)N[Dy] | BRD4 | 0 |
206,686,613 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCCN3CC4CCC3C4)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)c1 | sEH | 0 |
24,541,454 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCC1CCOC2(CCOCC2)C1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | CCc1cccc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCC3CCOC4(CCOCC4)C3)n2)c1C(=O)N[Dy] | sEH | 0 |
14,795,099 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.NC[C@@H]1CCCO1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NC[C@@H]2CCCO2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | sEH | 0 |
219,883,630 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3ccc(Cl)cn3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)cc1O | HSA | 0 |
129,595,472 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3cncc(F)c3)nc(Nc3nc(Cl)ccc3Cl)n2)C1 | sEH | 0 |
206,837,897 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)c(C)c1Cl | sEH | 0 |
82,068,141 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | NCc1cnns1 | Cc1cc(F)cc(Nc2nc(NCc3cnns3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | BRD4 | 0 |
77,924,311 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])C1(Nc2nc(NCC3CCCC3)nc(Nc3nc(Br)cn4ccnc34)n2)CCCC1 | HSA | 0 |
179,206,796 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
249,412,787 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | CC(CN)OC(C)(C)C.Cl | CC(CNc1nc(Nc2cnc(Br)cn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1)OC(C)(C)C | sEH | 0 |
201,714,480 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | NCc1cccnc1OC(F)F | CN1CCN(c2ccc(Nc3nc(NCc4cccnc4OC(F)F)nc(Nc4ccc(F)cc4C(=O)N[Dy])n3)cc2F)CC1 | BRD4 | 0 |
215,858,724 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | N#Cc1cc(N)ccc1F | CN(C)c1nc(Cl)c(CNc2nc(Nc3ccc(F)c(C#N)c3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
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