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 |
|---|---|---|---|---|---|---|
81,481,167 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3cc(Cl)ncn3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)N2CCOCC2)cc1OC | BRD4 | 0 |
225,884,395 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Nc1[nH]c(=O)ncc1F | Cc1cc(Nc2nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)nc(Nc3[nH]c(=O)ncc3F)n2)ccc1F | HSA | 0 |
93,236,683 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
41,845,683 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1nnc(CCCN)s1.Cl | Nc1ccc(-c2ccccc2)cn1 | Cc1nnc(CCCNc2nc(Nc3ccc(-c4ccccc4)cn3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
195,983,581 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Nc1nc[nH]n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(Nc3nc[nH]n3)n2)cn1 | HSA | 0 |
48,611,132 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Cc1cc(Br)c(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(NCC3(OCCO)CCS(=O)(=O)C3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
245,341,149 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | CC(CN)c1c(Cl)cccc1Cl | COC1(CNc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)CCC1 | BRD4 | 0 |
144,049,615 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | COc1cc(CNc2nc(NCCOc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)c2ccccc2n1 | HSA | 0 |
241,430,680 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Nc1nc2ccc(Cl)cc2s1 | O=C(COC[C@H]1CCCN1c1nc(NCc2cocn2)nc(Nc2nc3ccc(Cl)cc3s2)n1)N[Dy] | HSA | 0 |
147,376,954 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | CS(=O)(=O)Nc1cccc(N)c1 | COc1ncccc1Nc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | HSA | 0 |
31,283,422 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | NCCN1CC[C@@H](O)C1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(Nc3cnc(OC)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
269,902,725 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1cnc(Cl)cc1Cl | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2cnc(Cl)cc2Cl)n1)N[Dy] | BRD4 | 0 |
283,460,149 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cl.NCCNC(N)=O | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCCNC(N)=O)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | HSA | 0 |
200,575,111 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CCOC(=O)c1cncnc1Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | HSA | 0 |
5,943,152 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | NCC1CC2(CC2)CO1 | C=CCC(CC=C)(Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(NCC2CC3(CC3)CO2)n1)C(=O)N[Dy] | sEH | 0 |
253,438,449 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(Nc2ncns2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | BRD4 | 0 |
130,078,741 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.Cl.NCCCN1CCNC(=O)C1 | Cc1nc(Nc2nc(NCCCN3CCNC(=O)C3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | HSA | 0 |
12,289,091 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)NC(=O)CCN.Cl | Cl.Cl.NCC(O)c1ccncc1 | CC(C)(C)OC(=O)CC(Nc1nc(NCCC(=O)NS(C)(=O)=O)nc(NCC(O)c2ccncc2)n1)C(=O)N[Dy] | sEH | 0 |
98,309,084 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | NCCC1CCOC1 | COc1ccc(CNc2nc(NCCC3CCOC3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1C#N | sEH | 0 |
66,239,563 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(F)cc(F)c1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3cc(F)cc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c(C)o1 | HSA | 0 |
197,792,511 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | COC(=O)c1scnc1N | COC(=O)c1scnc1Nc1nc(NCCCN2C(=O)CCC2=O)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
262,796,822 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | NCCc1ccc(N2CCOCC2)c(F)c1 | COc1cc(Br)ccc1Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 0 |
161,394,298 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | NCC1CCC(C(F)F)CC1 | CN1CCN(CCNc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
79,334,870 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(Nc4ccc(CC5COC(=O)N5)cc4)nc(NC4(C(=O)N[Dy])CCCCC4)n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
252,543,842 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccncn1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCc2ccncn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | sEH | 0 |
201,707,782 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCCN3CCN(C)CC3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
252,475,708 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | Cl.NCc1ccsc1C(F)(F)F | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NCc2ccsc2C(F)(F)F)n1)N[Dy] | HSA | 0 |
214,140,353 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCCCOc3cccc(F)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)nc1C | sEH | 0 |
104,162,491 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(NCc3nc4ccccc4o3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)nnc1Cl | HSA | 0 |
236,189,781 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2cc(Cl)ncn2)n1 | BRD4 | 0 |
128,416,195 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Nc1ccc(-c2cnco2)cc1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2ccc3c(c2)C(O)CCC3)n1 | HSA | 0 |
16,962,382 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOc1ccc(F)c(F)c1 | NCc1cn2cccc(F)c2n1 | CC(C)(C)OCC(Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCc2cn3cccc(F)c3n2)n1)C(=O)N[Dy] | HSA | 0 |
47,129,964 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3nnc(-c4ccccc4OC)s3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)cc1 | BRD4 | 0 |
231,786,762 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
288,479,415 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(Nc4cc(Cl)ccn4)nc(N4C5CCCCC5C[C@@H]4C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
6,924,101 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | C=CCC(Nc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(Nc2cc(Cl)c(C)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 0 |
54,744,513 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | CN(CCN)C1CCOCC1 | COc1ccc(Nc2nc(NCCN(C)C3CCOCC3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cn1 | BRD4 | 0 |
238,027,698 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | O=C(CC1(CNc2nc(NCc3cc(=O)nc[nH]3)nc(NCc3nnc(C4CCOC4)[nH]3)n2)CCCCC1)N[Dy] | BRD4 | 0 |
188,849,181 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)ccn1 | BRD4 | 0 |
239,670,196 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ncco1 | NCc1nc2c(s1)CCCC2 | O=C(CC1(Nc2nc(NCc3nc4c(s3)CCCC4)nc(Nc3ncco3)n2)CCCCC1)N[Dy] | HSA | 0 |
231,350,113 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | NCc1nc(-c2ccsc2)no1 | Cc1cc(O)cc(C)c1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | HSA | 0 |
246,272,052 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | NCCN1CC[C@@H](O)C1 | CC(CNc1nc(NCCN2CC[C@@H](O)C2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1)Oc1ccc(Cl)cc1 | BRD4 | 0 |
7,000,494 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1(c2ccncc2)CC1 | COC(=O)c1cc(N)ccc1Cl | C=CCC(Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2ccc(Cl)c(C(=O)OC)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
186,533,773 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | C=CCOCCCN | C=CCOCCCNc1nc(NCc2c(F)ccc(F)c2OC)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | HSA | 0 |
157,458,892 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cl.Cl.NCCN1CCS(=O)CC1 | O=C1CC(CNc2nc(NCCN3CCS(=O)CC3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)CN1 | HSA | 0 |
223,962,969 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | NCCC1CCOC1 | O=C(N[Dy])c1sc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(NCCC3CCOC3)n2)nc1C(F)(F)F | BRD4 | 0 |
241,049,830 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Nc1ccc(O)cc1C(F)(F)F | COc1cccc(F)c1CNc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
43,799,958 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCCNC(=O)CN.Cl | Nc1ccc2c(c1)oc1ccccc12 | COCCNC(=O)CNc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | BRD4 | 0 |
284,229,548 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cc(Br)ccc2c1 | NCC1CCC2CC2C1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCC2CCC3CC3C2)nc(Nc2ccc3cc(Br)ccc3c2)n1 | sEH | 0 |
67,960,310 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1nc2ccccc2o1 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3nc4ccccc4o3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)c1C | sEH | 0 |
16,782,220 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nccn1-c1ncccc1CN | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)o1 | HSA | 0 |
33,394,716 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | N#Cc1cccc(N)n1 | N#Cc1ccc(N)cc1 | COc1cc(Nc2nc(Nc3ccc(C#N)cc3)nc(Nc3cccc(C#N)n3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
58,638,645 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cl)c(F)c1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | Cc1ccc(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(Nc3nc(Cl)c(C=O)c(Cl)n3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
186,350,178 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cl.Cl.NCc1ncccc1F | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCc4ncccc4F)nc(Nc4ccc(C(=O)N[Dy])c([N+](=O)[O-])c4)n3)[C@H](O)C2)[nH]1 | BRD4 | 0 |
74,256,841 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | CC1(CN)CCC2(CC1)OCCO2 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2(C)CCC3(CC2)OCCO3)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
235,716,653 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cc(C)ccc3F)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)sc1Br | sEH | 0 |
106,460,375 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | NCc1ccsc1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCCc2coc3ccccc23)nc(NCc2ccsc2)n1 | sEH | 0 |
154,436,273 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4ccccn4)nc(Nc4c(I)cccc4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
202,693,584 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Nc1ccc2[nH]ncc2c1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4ccc5[nH]ncc5c4)nc(Nc4ccc(I)cc4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | BRD4 | 0 |
37,285,965 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(CN)c2ccccc2n1 | Nc1ccc2c(c1)C(=O)CCC2 | COc1ccc([C@H](Nc2nc(NCc3cc(OC)nc4ccccc34)nc(Nc3ccc4c(c3)C(=O)CCC4)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
75,792,316 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Cl.NCc1nc2cc(F)ccc2o1 | NC(=O)NCCNc1nc(NCc2nc3cc(F)ccc3o2)nc(NC2(C(=O)N[Dy])CC2)n1 | HSA | 0 |
689,113 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | CN1CC(CCN)CC1=O | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2ccc3c(ccn3C)c2)n1 | HSA | 0 |
103,633,734 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | NCc1ccc(C(=O)N2CCCC2)cc1 | CN(C)C1(CNc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)CCSC1 | BRD4 | 0 |
248,137,288 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Nc1cc(F)c(F)c(F)c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2cccs2)nc(Nc2cc(F)c(F)c(F)c2)n1)N[Dy] | HSA | 0 |
154,514,644 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(C)(CCN)OC | COC(C)(CCNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1)OC | HSA | 0 |
273,344,548 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | NCc1cccs1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCc2cccs2)nc(Nc2cccc(-n3cncn3)c2)n1)N[Dy] | HSA | 0 |
187,194,260 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)sc1C | sEH | 0 |
163,562,658 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | N#Cc1nc[nH]c1N | CN(CCNc1nc(Nc2cc(C(=O)N[Dy])ccc2Br)nc(Nc2[nH]cnc2C#N)n1)C1CCOCC1 | BRD4 | 0 |
24,018,500 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC(CN)N1CCC1 | Cl.Cl.NCc1ccc2scnc2c1 | CCc1cccc(Nc2nc(NCc3ccc4scnc4c3)nc(NCC(C)N3CCC3)n2)c1C(=O)N[Dy] | sEH | 0 |
68,650,278 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | C=C1CCC(CN)CC1.Cl | Cc1cc(N)n(C(C)C)n1 | C=C1CCC(CNc2nc(Nc3cc(C)nn3C(C)C)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)CC1 | BRD4 | 0 |
136,947,312 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cc1cc(N)ccc1Cl | Cc1cc(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)ccc1Cl | BRD4 | 0 |
153,651,047 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1ccc2c(c1)C(=O)CCC2 | CC(C)(C)c1ocnc1CNc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | sEH | 0 |
17,097,261 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCCCC(F)(F)C1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CC(C)(C)OCC(Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(NCC2CCCCC(F)(F)C2)n1)C(=O)N[Dy] | BRD4 | 0 |
167,413,110 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cl.Cl.NCC(=O)Nc1nccs1 | O=C(CNc1nc(Nc2cc(C(=O)N[Dy])ccc2Cl)nc(NC2COC2)n1)Nc1nccs1 | BRD4 | 0 |
216,838,019 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3cccnc3C(=O)N[Dy])n2)cs1 | sEH | 0 |
33,155,724 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCCC(=O)Nc1ccncc1 | CN1CCN(c2ccc(N)cc2F)CC1 | COc1cc(Nc2nc(NCCC(=O)Nc3ccncc3)nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
114,543,627 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | NCc1cnn(Cc2ccccc2)c1 | CN1CCN(Cc2ccc(Nc3nc(NCc4cnn(Cc5ccccc5)c4)nc(N[C@H](C(=O)N[Dy])c4ccsc4)n3)cc2C(F)(F)F)CC1 | BRD4 | 0 |
83,757,666 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | NCc1c(Br)cncc1Br | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3c(Br)cncc3Br)nc(Nc3ccc4c(c3)OCCCO4)n2)CC1 | BRD4 | 0 |
58,173,430 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1ccc(C#N)cc1N | Cc1ccc(Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(Nc3cc(C#N)ccc3C)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
188,090,833 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | NCc1ccc(Oc2cccnc2)c(F)c1 | N#Cc1c(F)cccc1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | HSA | 0 |
134,179,692 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | COc1nc(Cl)ncc1N | COC(=O)c1cc(Nc2nc(Nc3cnc(Cl)nc3OC)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
84,306,011 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | NCC1(CO)CC=CC1 | Cc1cnc(Cl)cc1Nc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(NCC2(CO)CC=CC2)n1 | sEH | 0 |
208,898,351 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NCC2CCCN2c2cccnn2)n1 | sEH | 0 |
150,709,186 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | NCc1cccc(C(F)(F)F)c1 | Cc1cc(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)ccc1O | HSA | 0 |
143,040,509 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCCn1cnnn1 | CSc1ccc(CNc2nc(NCCn3cnnn3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)cc1C#N | sEH | 0 |
182,486,061 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(CNc1nc(NCC2CCCN2c2cccnn2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1)NCc1ccncc1 | BRD4 | 0 |
67,657,485 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1cnc(SC)nc1N | CS(=O)(=O)Nc1cccc(N)c1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
213,640,747 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CCN1CCN(Cc2ccc(Nc3nc(NCC(=O)NCCN4CCOCC4)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)nc2)CC1 | HSA | 0 |
114,190,994 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
272,169,220 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | NCCc1ncc(Br)s1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCc2ncc(Br)s2)nc(Nc2ccc(CC3COC(=O)N3)cc2)n1)N[Dy] | HSA | 0 |
207,734,630 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1ccc(CC2COC(=O)N2)cc1 | O=C1NC(Cc2ccc(Nc3nc(NCC4(CO)CC5C=CC4C5)nc(Nc4cccc(-c5cccc(C(=O)N[Dy])c5)c4O)n3)cc2)CO1 | sEH | 0 |
42,127,382 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCC(O)COc1ccccc1Br | Cl.Cl.NCc1nc2c(s1)CCC2 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nc4c(s3)CCC4)nc(NCC(O)COc3ccccc3Br)n2)c1 | sEH | 0 |
151,532,405 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Nc1cc(Br)cn2ccnc12 | CCN1C(=O)C[C@H](CNc2nc(Nc3c(F)cccc3C(=O)N[Dy])nc(Nc3cc(Br)cn4ccnc34)n2)[C@H]1c1ccncc1 | sEH | 0 |
183,072,341 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Nc1cc[nH]c(=O)n1 | CC(C)(CNc1nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)nc(Nc2cc[nH]c(=O)n2)n1)C(=O)N1CCCC1 | sEH | 0 |
157,188,641 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCCC4NS(C)(=O)=O)nc(Nc4cc(Br)c(Cl)cc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 0 |
153,274,162 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Nc1ncnc(=O)[nH]1 | O=C(O)c1c(I)c(Nc2nc(NCC3CC4(CC4)CO3)nc(Nc3ncnc(=O)[nH]3)n2)c(I)c(C(=O)N[Dy])c1I | HSA | 0 |
128,549,910 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(Nc4noc5ccc(F)cc45)nc(N[C@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)c2n1 | BRD4 | 0 |
78,335,019 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cl.NCCc1cc(Br)c(Br)s1 | O=C(N[Dy])C1(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3cccc(CN4CCCCC4)c3)n2)CCCC1 | BRD4 | 0 |
125,222,547 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
60,964,683 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1nc(Cl)ccc1Cl | Cl.NCC1CCCOC1 | Cc1cccc(Nc2nc(NCC3CCCOC3)nc(Nc3nc(Cl)ccc3Cl)n2)c1C(=O)N[Dy] | BRD4 | 0 |
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