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 |
|---|---|---|---|---|---|---|
118,548,836 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | sEH | 1 |
47,619,796 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCCCN2CCCC2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | HSA | 1 |
82,097,714 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)ccc2F)n1 | sEH | 1 |
37,806,610 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | COc1ccc([C@H](Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCCC3CSC3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
82,806,422 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Nc1nc2ccccc2o1 | C=C(Cl)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3ccccc3o2)n1 | sEH | 1 |
126,240,459 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
18,321,621 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(OC2CCOC2)c1 | BRD4 | 1 |
81,895,139 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cl.Cl.NCC(O)c1ccncc1 | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(O)c3ccncc3)n2)cc1OC | sEH | 1 |
72,622,242 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | CC(C)(C#N)c1ccc(N)cc1 | CC(C)(C#N)c1ccc(Nc2nc(Nc3cc(C#N)ccn3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
82,444,337 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc(-c4ccsc4)no3)nc(NCC3(Cc4ccccc4)CC3)n2)CC1 | sEH | 1 |
82,203,155 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)CC1 | sEH | 1 |
126,602,009 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | COCc1ccccc1CNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | sEH | 1 |
249,815,350 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 1 |
127,715,211 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Nc1c(O)ncnc1O | COc1cc(Nc2nc(Nc3c(O)ncnc3O)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
82,521,779 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCc4cccc5c4OCO5)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)(C1)OC2 | sEH | 1 |
217,102,406 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | N#Cc1nc[nH]c1N | COc1cncc(Nc2nc(Nc3cccnc3C(=O)N[Dy])nc(Nc3[nH]cnc3C#N)n2)c1 | sEH | 1 |
207,175,174 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Nc1nc(=O)[nH]cc1Br | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)nc(Nc2nc(=O)[nH]cc2Br)n1 | HSA | 1 |
82,304,645 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCN3C(=O)CCC3=O)nc(NCC3CCCCC(F)(F)C3)n2)CC1 | sEH | 1 |
164,997,265 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3cn4cccc(F)c4n3)nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)n2)c1 | HSA | 1 |
82,969,151 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Nc1n[nH]c2cc(Cl)ccc12 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | sEH | 1 |
231,072,661 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1cnc(Nc2nc(Nc3ncc(C(=O)N[Dy])s3)nc(Nc3cccnc3C(=O)OCC)n2)cn1 | HSA | 1 |
280,704,256 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C#N)c(C(F)(F)F)c4)nc(N4CCC[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,173,200 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NCc1nc2ccccc2s1 | NC(=O)N1CCC(CNc2nc(NCc3nc4ccccc4s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
270,952,330 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cn1 | HSA | 1 |
267,029,614 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Br.Br.NCC1CCCN1c1cccnn1 | CCOC(=O)c1csc(Nc2nc(NCC3CCCN3c3cccnn3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)n1 | HSA | 1 |
270,453,450 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Br.Br.NCC1CCCN1c1cccnn1 | COc1ccc(Nc2nc(NCC3CCCN3c3cccnn3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cc1OC | BRD4 | 1 |
112,075,347 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.NCc1cc(Br)no1 | O=C1CCc2cc(Nc3nc(NCc4cc(Br)no4)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)ccc21 | BRD4 | 1 |
167,341,891 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)n[nH]1 | HSA | 1 |
96,260,980 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)c(Cl)n1 | HSA | 1 |
117,237,733 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCc2nnc3ncccn23)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
3,469,697 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccoc2C(=O)OC)n1 | sEH | 1 |
20,806,464 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1cnc(SC)nc1N | COc1ccc(N)cc1OC | CCCCC(Nc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2nc(SC)ncc2C(=O)OCC)n1)C(=O)N[Dy] | BRD4 | 1 |
149,785,548 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1ccc2c(c1)CNC2=O | Cn1cc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)ccc1=O | BRD4 | 1 |
82,423,142 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | CC1(C)CCOC1CCN | CC1(C)CCOC1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C#N)ccn2)n1 | sEH | 1 |
17,565,918 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCn1cc2cc(N)ccc2n1 | NCc1nc2ccccc2s1 | CCn1cc2cc(Nc3nc(NCc4nc5ccccc5s4)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2n1 | BRD4 | 1 |
81,885,659 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | NCC1(CO)CC=CC1 | COC(=O)c1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(CO)CC=CC3)n2)ccc1C | sEH | 1 |
285,345,232 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3cccc4cnccc34)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1C | HSA | 1 |
81,756,242 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CC12CCC(CN)(C1)OC2.Cl | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC45CCC(C)(CO4)C5)n3)[C@H](O)C2)[nH]1 | sEH | 1 |
83,232,170 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | Cc1nc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)ccc1[N+](=O)[O-] | sEH | 1 |
161,497,806 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cl.Cn1cc(N)ccc1=O | COc1ccc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
82,271,990 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CC1 | sEH | 1 |
167,697,817 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(Nc3ccncc3Cl)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c(Cl)n1 | HSA | 1 |
19,285,313 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Cl.NCc1cc(Br)no1 | CC(OC(C)(C)C)C(Nc1nc(NCCC2CSC2)nc(NCc2cc(Br)no2)n1)C(=O)N[Dy] | sEH | 1 |
82,553,294 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Br)ccc2CO)n1 | sEH | 1 |
19,198,716 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ccc(O)cc1Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | CC(OC(C)(C)C)C(Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc(O)cc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
113,614,927 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCC(O)CS(C)=O)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c(C)[nH]1 | HSA | 1 |
104,906,449 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Nc1n[nH]c2ncccc12 | CSCc1nnc(CNc2nc(Nc3n[nH]c4ncccc34)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)[nH]1 | HSA | 1 |
81,616,893 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])C1(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3cccc4ocnc34)n2)CCc2ccccc21 | BRD4 | 1 |
292,736,675 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)sc1Br | sEH | 1 |
214,416,339 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc(I)c3C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
201,748,064 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
292,488,691 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCc2cncc(F)c2)nc(NCc2ncccc2F)n1 | HSA | 1 |
191,424,817 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCC3CSC3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n[nH]1 | HSA | 1 |
83,490,977 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n[nH]1 | sEH | 1 |
188,384,147 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])c1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3cccc4cnccc34)n2)cc1 | sEH | 1 |
264,145,421 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2ccc(O)c3ncccc23)n1)N[Dy] | sEH | 1 |
203,827,518 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.Cn1cc(N)ccc1=O | CCC(CNc1nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)nc(Nc2ccc(=O)n(C)c2)n1)Oc1ccccc1C | BRD4 | 1 |
72,561,595 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCc3cnc4n3CCOC4)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)s1 | HSA | 1 |
113,786,042 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | sEH | 1 |
146,889,014 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ncnc3[nH]ncc23)n1 | sEH | 1 |
110,989,002 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | BRD4 | 1 |
285,357,913 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(Nc2cccnc2[N+](=O)[O-])nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
113,167,938 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nccc(=O)[nH]1 | O=C1NCc2cc(Nc3nc(Nc4nccc(=O)[nH]4)nc(N[C@H](C(=O)N[Dy])C4CCCC4)n3)ccc21 | BRD4 | 1 |
19,334,007 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(N2CCOCC2)c1 | NCc1cccc(C(=O)N2CCCC2)c1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NCc2cccc(N3CCOCC3)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
18,901,765 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(O)cc(C)c1N | CS(=O)(=O)c1ccc(N)cc1F | Cc1cc(O)cc(C)c1Nc1nc(Nc2ccc(S(C)(=O)=O)c(F)c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 1 |
53,730,080 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(C)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)c([N+](=O)[O-])c1 | sEH | 1 |
27,707,530 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2nccnc2c1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc4nccnc4c3)n2)c1 | HSA | 1 |
53,564,291 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | COC(=O)c1cc(N)ccc1F | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)ccc1F | sEH | 1 |
82,059,002 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | N#Cc1cccc(N)n1 | Cc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(C#N)n3)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 1 |
138,831,817 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cncnc1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cncnc2)n1 | HSA | 1 |
31,387,825 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc(-n2cccc2)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
22,812,287 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cncc(F)c1 | N#Cc1c[nH]nc1N | CCOc1cc(Nc2nc(Nc3cncc(F)c3)nc(Nc3n[nH]cc3C#N)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 1 |
82,516,073 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ncc(-c4ccccc4)s3)n2)CC1 | sEH | 1 |
192,007,464 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)cc1OC | BRD4 | 1 |
212,095,462 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCC2(CO)CC=CC2)nc(Nc2nccc(=O)[nH]2)n1 | HSA | 1 |
16,829,611 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.Cl.NCc1ncc[nH]1 | CC(C)(C)OCC(Nc1nc(NCc2ncc[nH]2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1)C(=O)N[Dy] | HSA | 1 |
82,111,178 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCCCOc3cccc(C)c3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
82,192,529 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCCn2cnc3ccsc3c2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
219,084,105 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | NCc1cc2c(s1)CCSC2 | CCN(CCCNc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1)S(C)(=O)=O | BRD4 | 1 |
33,559,467 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cn1cc(N)ccc1=O | COc1cc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])cc1OC | BRD4 | 1 |
197,614,549 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1ncnc2[nH]cnc12 | Cc1ccncc1Nc1nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)nc(Nc2ncnc3[nH]cnc23)n1 | HSA | 1 |
37,714,223 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1nnc2ncccn12 | COc1cncc(N)c1 | COc1ccc([C@H](Nc2nc(NCc3nnc4ncccn34)nc(Nc3cncc(OC)c3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
64,836,380 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)s1 | sEH | 1 |
217,957,401 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1ccc2c(c1)CNC2=O | CC(CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2ccc3c(c2)CNC3=O)n1)S(N)(=O)=O | BRD4 | 1 |
192,007,482 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)n1 | BRD4 | 1 |
258,469,851 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COc1ccc(N)cc1OC | Cn1ccc(S(=O)(=O)NCCN)c1 | COc1ccc(Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1OC | BRD4 | 1 |
78,975,393 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc(=O)n(C)c2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | BRD4 | 1 |
82,471,349 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CCOC3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)CC1 | sEH | 1 |
167,185,013 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ncco1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ncco3)n2)c1 | sEH | 1 |
83,603,048 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc4[nH]ccc4c3)nc(NCc3cnc(-c4ccccc4)s3)n2)CC1 | sEH | 1 |
87,144,066 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | NCc1ccsc1Br | O=C(N[Dy])[C@H](Nc1nc(NCc2ccsc2Br)nc(Nc2nnc(S)s2)n1)C1CCCCC1 | BRD4 | 1 |
83,683,412 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Br)c(F)n3)n2)cc1C(F)(F)F | sEH | 1 |
19,016,369 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)s1 | sEH | 1 |
165,018,020 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ncnc4[nH]ncc34)n2)c1 | sEH | 1 |
229,110,330 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCCSSC)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
7,893,240 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cc1sc(N)c(C#N)c1C | C=CCC[C@@H](Nc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2sc(C)c(C)c2C#N)n1)C(=O)N[Dy] | BRD4 | 1 |
54,518,523 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | NCc1ccc(CN2CCCC2=O)cc1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)n1 | BRD4 | 1 |
18,106,974 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1noc2ccc(F)cc12 | Cl.NC1CCC(=O)CC1 | CC(C)CC(Nc1nc(NCc2noc3ccc(F)cc23)nc(NC2CCC(=O)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
17,981,232 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1(F)CCCCC1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCC3(F)CCCCC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,169,951 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(N4CCOCC4)CCOCC3)n2)c1 | sEH | 1 |
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