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 |
|---|---|---|---|---|---|---|
77,158,095 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(NC3(C(=O)N[Dy])CCC3)n2)cn1 | BRD4 | 0 |
4,927,761 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCC1 | Nc1ccc2ncccc2c1 | C#CC[C@H](Nc1nc(NCC2CCCC2)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | BRD4 | 0 |
140,949,102 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(NCCC(=O)Nc2ncccc2C)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | BRD4 | 0 |
80,209,358 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(Nc4ccc(O)cc4Cl)nc(NC4(C(=O)N[Dy])CCOCC4)n3)ccc2n1 | sEH | 0 |
83,343,121 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Cl.NCc1cc2ccccc2[nH]c1=O | O=c1[nH]c2ccccc2cc1CNc1nc(NCC(F)(F)C2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | HSA | 0 |
58,994,316 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1ccc2cnccc2c1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)nc(Nc2ccc3cnccc3c2)n1 | BRD4 | 0 |
92,833,178 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1cc(CO)ccn1 | COc1c(F)ccc(F)c1CNc1nc(Nc2cc(CO)ccn2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | sEH | 0 |
160,241,926 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cc1cc(N)n(-c2ccccc2)n1 | CCC(CC)(CNc1nc(Nc2cc(Br)ccc2C(=O)N[Dy])nc(Nc2cc(C)nn2-c2ccccc2)n1)OC | HSA | 0 |
279,298,669 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cn1ncc2cc(N)ccc21 | Cc1ccc(Nc2nc(Nc3ccc4c(cnn4C)c3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)cc1Br | HSA | 0 |
20,128,267 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nccc2[nH]ccc12 | Cc1cc(N)cc(F)c1 | CCC(C)C(Nc1nc(NCc2nccc3[nH]ccc23)nc(Nc2cc(C)cc(F)c2)n1)C(=O)N[Dy] | HSA | 0 |
134,873,509 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2cc(F)ccn2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
177,807,105 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | COCCNC(=O)CNc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
284,165,252 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | sEH | 0 |
164,100,904 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3ncns3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)c1 | HSA | 0 |
242,339,684 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.Cl.NCCc1nccn1C(F)F | Nc1ccc(O)cc1C(F)(F)F | O=C(COc1cccc(-c2csc(Nc3nc(NCCc4nccn4C(F)F)nc(Nc4ccc(O)cc4C(F)(F)F)n3)n2)c1)N[Dy] | sEH | 0 |
152,513,200 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(Nc2nccs2)nc(Nc2nc3c(Br)cccc3s2)n1 | HSA | 0 |
186,097,180 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(Nc3ccc(-n4cccc4)cc3)n2)cc1F | HSA | 0 |
271,914,123 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | BRD4 | 0 |
77,115,279 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | CC1(C)CCOC1CCN | CC1(C)CCOC1CCNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(NC2(C(=O)N[Dy])CCC2)n1 | BRD4 | 0 |
233,896,163 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCC12CCCC(CO1)C2 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(N[Dy])C1CCN(c2nc(NCC3CCOC4(CCOCC4)C3)nc(NCC34CCCC(CO3)C4)n2)C1 | sEH | 0 |
208,000,643 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(Nc4ccccc4-c4nnn[nH]4)nc(Nc4cccc(-c5cccc(C(=O)N[Dy])c5)c4O)n3)ccc12 | sEH | 0 |
238,812,146 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COC1CCC(CCN)CC1 | NCc1sncc1Br | COC1CCC(CCNc2nc(NCc3sncc3Br)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)CC1 | sEH | 0 |
158,857,411 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1ncc(Cl)c(Cl)n1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | HSA | 0 |
28,863,283 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | NCc1cnns1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(C#N)cn2)nc(NCc2cnns2)n1 | HSA | 0 |
280,619,152 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
91,541,789 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1)c1ccco1 | sEH | 0 |
177,120,249 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)CCN1 | BRD4 | 0 |
82,971,592 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | COC(=O)c1cc(O)cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)c1 | HSA | 0 |
155,258,776 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cl.NCC1Cc2ccccc2NC1=O | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCC2Cc3ccccc3NC2=O)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | HSA | 0 |
184,541,927 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1cnc(CCNc2nc(NCC3(c4ccncc4)CC3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)s1 | sEH | 0 |
234,328,341 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CCC(CC)(CN)OC | Cc1csc(N)n1 | CCC(CC)(CNc1nc(Nc2nc(C)cs2)nc(N2CC(C(=O)N[Dy])C2)n1)OC | BRD4 | 0 |
226,862,747 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | COc1cc2c(cc1CNc1nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n1)OCO2 | sEH | 0 |
266,531,627 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2ccc(Cl)c(C#N)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
44,445,739 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCCN1CCC2(C1)OCCO2 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCN2CCC3(C2)OCCO3)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | HSA | 0 |
212,080,093 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | HSA | 0 |
286,523,761 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | CCC(CC)(CN)OC | CCC(CC)(CNc1nc(Nc2ncncc2Br)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1)OC | HSA | 0 |
191,440,470 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCCN3CC[C@@H](O)C3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)c1 | BRD4 | 0 |
254,699,922 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cl.NCC1CC12CCOCC2 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCC2CC23CCOCC3)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1)N[Dy] | BRD4 | 0 |
192,210,199 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Nc1nc2c(s1)CCCC2 | O=C(CNc1nc(Nc2nc3c(s2)CCCC3)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)NCCN1CCOCC1 | HSA | 0 |
162,163,251 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCc2cc(C(F)(F)F)co2)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | BRD4 | 0 |
293,975,309 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
247,330,172 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CC(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c(F)c1 | sEH | 0 |
99,110,583 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1ccc2cnccc2c1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2ncc([N+](=O)[O-])cn2)n1 | BRD4 | 0 |
119,087,565 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | N#Cc1ccc2nc(N)sc2c1 | Cc1cc(C#N)cnc1Nc1nc(Nc2nc3ccc(C#N)cc3s2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
53,773,006 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1ccc(C#N)cc1N | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3cc(C#N)ccc3C)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)c1 | HSA | 0 |
13,642,075 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCC2(CCC2)C1O | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)sc1C | HSA | 0 |
164,965,996 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NC(=N)CCCN)nc(Nc4cc(C(=O)N[Dy])ccc4C(=O)O)n3)n2n1 | HSA | 0 |
52,899,508 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)n1 | HSA | 0 |
107,553,604 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 0 |
119,108,043 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc(F)c(C)c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
184,767,213 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(Nc3cc(Br)cn4ccnc34)n2)cc1Cl | BRD4 | 0 |
123,129,815 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Nc1ccc(Cl)c(F)c1 | CC(=O)c1cccc(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | sEH | 0 |
173,546,602 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Nc1nc2ccc(Cl)cc2s1 | CSC1(CNc2nc(Nc3nc4ccc(Cl)cc4s3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
195,612,632 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(Nc3cc[nH]c(=O)c3)n2)cn1 | sEH | 0 |
286,019,687 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCC3CNC(=O)C3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)n(C(C)C)n1 | sEH | 0 |
145,026,595 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | CSCc1nnc(CN)[nH]1.Cl | CCSC1CCC1(O)CNc1nc(NCc2nnc(CSC)[nH]2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | HSA | 0 |
270,090,866 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2cccc3cnccc23)n1)N[Dy] | sEH | 0 |
84,759,477 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(C)(CCN)OC | COC(C)(CCNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)OC | BRD4 | 0 |
49,213,359 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1c2c(cc3c1CCC3)CCC2 | COC(=O)c1ccc(Nc2nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])nc(Nc3c4c(cc5c3CCC5)CCC4)n2)cc1OC | BRD4 | 0 |
2,137,006 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(F)cc(F)n1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | C#CC[C@@H](Nc1nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)nc(Nc2nc(F)cc(F)n2)n1)C(=O)N[Dy] | HSA | 0 |
24,932,184 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc2c(c1)OCO2 | Nc1nccs1 | CCc1cccc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(Nc3nccs3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
66,823,303 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)ccc1F | Cn1c(=O)cc(N)[nH]c1=O | Cc1cc(Nc2nc(Nc3cc(=O)n(C)c(=O)[nH]3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccc1F | HSA | 0 |
10,491,866 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1ccc2cc(N)ccc21 | CS(=O)C1(CN)CCC1 | C=CC[C@H](Nc1nc(NCC2(S(C)=O)CCC2)nc(Nc2ccc3c(ccn3C)c2)n1)C(=O)N[Dy] | sEH | 0 |
39,387,999 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CNC(=O)c1ccc(N)cc1F | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CNC(=O)c1ccc(Nc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(Nc3cccc(OC)c3C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
157,270,628 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cc(C)ccc2Cl)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
215,696,910 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Nc1nc[nH]n1 | O=C(N[Dy])c1c(Nc2nc(Nc3nc[nH]n3)nc(Nc3nccc(Cl)n3)n2)cccc1[N+](=O)[O-] | BRD4 | 0 |
216,355,207 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2cnc(Cl)cc2Cl)n1 | HSA | 0 |
89,643,602 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | Cc1conc1CN | Cc1conc1CNc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
23,420,689 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC(=O)NCc2ccncc2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 | HSA | 0 |
141,756,618 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1ncnc2[nH]ncc12 | CCS(=O)(=O)N1CC(CNc2nc(Nc3ncnc4[nH]ncc34)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)C1 | BRD4 | 0 |
44,361,765 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC[C@@H]1COC[C@H]1O | NCc1cccc(C(F)(F)F)c1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(NCc2cccc(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
72,206,019 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCc1cccnc1OC(F)F | COc1nc(Cl)ncc1Nc1nc(NCc2cccnc2OC(F)F)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
158,340,979 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | CS(=O)(=O)c1ccc(N)cc1F | Cc1cc(Nc2nc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)n(-c2ccccc2)n1 | HSA | 0 |
71,368,671 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCC1(F)CCCCC1 | Cl.Cl.NCCN1CCS(=O)CC1 | O=C(CC[C@H](Nc1nc(NCCN2CCS(=O)CC2)nc(NCC2(F)CCCCC2)n1)C(=O)N[Dy])OC1CCCCC1 | BRD4 | 0 |
4,183,524 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Nc1ccnc(Cl)n1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2ccnc(Cl)n2)nc(Nc2ccc(F)cc2F)n1 | BRD4 | 0 |
81,332,143 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccccc3C#N)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)n1 | HSA | 0 |
105,209,481 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(NCCn2cnc3sccc3c2=O)n1 | BRD4 | 0 |
153,780,739 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1cc(N)cnc1Br | CNC(=O)c1ccc(Nc2nc(Nc3cnc(Br)c(C)c3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)cc1F | HSA | 0 |
234,452,313 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COC1(CN)CCOC1.Cl | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCC2(OC)CCOC2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
164,914,233 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | N#Cc1ccc(N)cc1 | Cc1cccc2oc(CCNc3nc(Nc4ccc(C#N)cc4)nc(Nc4cc(C(=O)N[Dy])ccc4C(=O)O)n3)nc12 | BRD4 | 0 |
231,475,560 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)s1 | BRD4 | 0 |
119,316,645 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCC2CCCOC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 0 |
260,627,918 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1cc(F)ccc1N | Cl.Cl.NCCNC(=O)c1cnccn1 | COc1cc(F)ccc1Nc1nc(NCCNC(=O)c2cnccn2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | sEH | 0 |
135,379,461 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1cccc(F)n1 | COc1cnc(CNc2nc(Nc3cccc(F)n3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
115,370,282 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])[C@@H](Nc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2nc3c(s2)COCC3)n1)c1ccsc1 | sEH | 0 |
70,737,766 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccncc1Cl | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2ccncc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | HSA | 0 |
55,995,236 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Nc1cncc(F)c1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(Nc3cncc(F)c3)n2)cc1 | sEH | 0 |
45,756,828 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cc1cc(Cl)nnc1N | C#CCOc1cccc(CNc2nc(Nc3nnc(Cl)cc3C)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)c1 | BRD4 | 0 |
151,396,096 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2ncc(Cl)cc2Cl)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1)c1ccsc1 | HSA | 0 |
241,208,664 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1ccc(F)c(Cl)c1 | Cc1ncc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)cc1Br | BRD4 | 0 |
256,548,285 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(C[C@@H](Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 0 |
249,794,947 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1cc(F)c(F)cc1Br | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2cc(F)c(F)cc2Br)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 0 |
120,390,242 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2ccc3scnc3c2)nc(NCC2(OCCO)CCS(=O)(=O)C2)n1 | sEH | 0 |
167,609,743 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c(Br)n1 | HSA | 0 |
261,429,114 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1ncc(-c2ccccc2)s1 | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2Nc2nc(Nc3ncc(-c4ccccc4)s3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)CC1 | BRD4 | 0 |
137,189,048 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2ccnc(Cl)n2)n1 | sEH | 0 |
151,252,326 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
164,291,243 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2cc(F)ccn2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)Sc1ccccc1 | sEH | 0 |
283,248,993 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cl.Cl.NCCC(=O)Nc1ccncc1 | O=C(CCNc1nc(Nc2nccnc2Br)nc(N2CSC[C@H]2C(=O)N[Dy])n1)Nc1ccncc1 | BRD4 | 0 |
4,860,903 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cl.NCCOc1ccc(F)c(F)c1 | C#CC[C@H](Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCc2cccc(-n3ccnn3)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
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