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 |
|---|---|---|---|---|---|---|
82,032,302 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCCNC(=O)c1ccno1 | CSc1ccc(CNc2nc(NCCNC(=O)c3ccno3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
82,259,201 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NCc1ccsc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccsc3)nc(NCC3(F)CCCCC3)n2)CC1 | sEH | 1 |
52,655,599 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(Cl)c(C)c3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)o1 | HSA | 1 |
53,582,758 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1nc2c(Br)cccc2s1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2nc3c(Br)cccc3s2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | HSA | 1 |
101,349,769 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | NCC1CCCn2ccnc21 | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(NCC4CCCn5ccnc54)nc(N[C@@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)n[nH]c2C1(C)C | HSA | 1 |
107,719,290 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCc1ccccc1CN1CCCC1=O | O=C1CCCc2cc(Nc3nc(NCc4ccccc4CN4CCCC4=O)nc(N[C@@H](Cc4ccsc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
64,147,638 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)CCCC2=O | Nc1nc2ccccc2s1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(Nc3nc4ccccc4s3)n2)cc1 | BRD4 | 1 |
56,440,080 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1csc(N)n1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3nc(C)cs3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
82,842,395 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)Cn1cnc2c(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cc(Cl)c(O)c(Cl)c4)n3)nc3ccccc3c21 | sEH | 1 |
185,082,824 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3ncnc4[nH]ncc34)n2)cc1Cl | sEH | 1 |
83,225,072 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(C)cs2)n1 | sEH | 1 |
36,855,757 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccncc1[N+](=O)[O-] | COc1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccncc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | HSA | 1 |
116,779,396 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Cc1cc2cc(CN)ccc2[nH]1 | COC1(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)CCC1 | HSA | 1 |
19,480,407 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)COC2=O | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2ccc3c(c2)COC3=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)Cn1cccn1 | BRD4 | 1 |
83,144,957 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
187,888,659 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCc2ccc3ccccc3n2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
5,093,890 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(CO)CCOC1 | Cc1cc2cc(CN)ccc2[nH]1 | C#CC[C@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCC2(CO)CCOC2)n1)C(=O)N[Dy] | HSA | 1 |
177,004,379 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2nccn2c1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3nccn3c2)n1 | sEH | 1 |
292,488,227 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCc2cncc(F)c2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1)OC | sEH | 1 |
83,515,178 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCCC(O)C1CCCC1 | N#Cc1ncc(Nc2nc(NCCC(O)C3CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
17,957,804 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1c(CN)n[nH]c1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4n[nH]c(=O)n4C)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
167,625,175 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(OC(F)F)cc2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
235,194,084 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc2c(c1)CCCC2=O | NCC(c1cccs1)N1CCOCC1 | O=C1CCCc2cc(Nc3nc(NCC(c4cccs4)N4CCOCC4)nc(N4CC(C(=O)N[Dy])C4)n3)ccc21 | BRD4 | 1 |
229,651,992 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2cc(Cl)nnc2Cl)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
53,172,555 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cccc2ncccc12 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccc3ncccc23)n1 | BRD4 | 1 |
64,902,089 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 1 |
168,655,858 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1cc(C(F)F)on1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3cc(C(F)F)on3)nc(Nc3cc4cccnc4c4ncccc34)n2)c1 | HSA | 1 |
82,854,914 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(C)S(N)(=O)=O)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc2[nH]1 | sEH | 1 |
13,346,680 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(O)c(N)c1 | Cl.NCc1ccnc(C(N)=O)c1 | COc1ccc(O)c(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 1 |
211,878,118 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ncc[nH]3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)n1 | HSA | 1 |
16,388,644 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1nc[nH]n1 | CC(C)Cn1cnc2c(Nc3nc(Nc4nc[nH]n4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)nc3ccccc3c21 | HSA | 1 |
82,731,941 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(Nc3cnccn3)n2)CC1 | sEH | 1 |
226,836,690 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | NCc1nccs1 | COCc1ccc(Nc2nc(NCc3nccs3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)cc1 | BRD4 | 1 |
82,077,692 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)nn3-c3ccccc3)n2)cc1O | sEH | 1 |
81,816,932 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCC(=O)NC1CCC1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC(=O)NC2CCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
20,125,707 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nc2cnccc2s1 | Nc1cc(Cl)c(O)c(Cl)c1 | CCC(C)C(Nc1nc(NCc2nc3cnccc3s2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
121,008,273 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.Cn1cc(N)ccc1=O | CC1CCCC(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)O1 | BRD4 | 1 |
82,092,560 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
260,474,253 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CCC(CN)Oc1ccccc1C.Cl | Cl.Cl.NCC1CCN(C(N)=O)C1 | CCC(CNc1nc(NCC2CCN(C(N)=O)C2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1)Oc1ccccc1C | BRD4 | 1 |
18,196,919 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | CC(C)CC(Nc1nc(NCCC2CSC2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)N[Dy] | sEH | 1 |
26,413,032 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cl.NCc1noc2ccc(F)cc12 | COC(=O)CC(Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2ccc(OC)c(OC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,133,257 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1ccc(Cl)nc1Cl | Cc1c([C@@H]2[C@@H](CNc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4ccc(Cl)nc4Cl)n3)CC(=O)N2C)cnn1C | sEH | 1 |
82,147,280 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cl.NCC1CCCC2(CCC2)C1O | Cc1ncccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCC3(CCC3)C2O)n1 | sEH | 1 |
83,576,336 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(NCCNC(=O)c2cccnc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
17,571,738 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCc3cccnc3N(C)C)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 1 |
30,975,109 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCC=Cc1cccnc1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC=Cc3cccnc3)nc(NCc3c(C)cc(C)[nH]c3=O)n2)cn1 | HSA | 1 |
19,882,090 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(O)c(N)c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cc(OC)ccc3O)nc(NC(C(=O)N[Dy])C(C)CC)n2)[nH]n1 | HSA | 1 |
192,051,085 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Cc1nnc(N)o1 | COc1ncc(Nc2nc(Nc3nnc(C)o3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)cn1 | HSA | 1 |
83,122,112 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CSc1ccc(CNc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
187,863,832 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3nc(Br)cn4ccnc34)n2)cc1 | HSA | 1 |
18,241,803 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(C(F)(F)F)c1 | Nc1nc2ccccc2s1 | CC(C)CC(Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2nc3ccccc3s2)n1)C(=O)N[Dy] | BRD4 | 1 |
260,265,994 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccc2ncoc2c1 | Cl.NCc1nnc2ncccn12 | O=C(C[C@@H](Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc3ncoc3c2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | HSA | 1 |
18,611,112 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CC)(CN)OC | CNC(=O)COCCN.Cl | CCC(CC)(CNc1nc(NCCOCC(=O)NC)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)OC | BRD4 | 1 |
83,295,182 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc[n+]([O-])c3)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)CC1 | sEH | 1 |
82,467,896 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(CCNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NC1CCCC1 | sEH | 1 |
16,667,737 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSc1ccc(CN)o1.Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | CSc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)o1 | HSA | 1 |
90,081,043 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2CCC(C(F)F)CC2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
74,961,471 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(O)CCN | CC(O)CCNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,549,759 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC4CC4C3)nc(Nc3nc4cccc(Br)n4n3)n2)CC1 | sEH | 1 |
82,781,123 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3Br)n2)C(C)O1 | sEH | 1 |
53,198,902 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc2c(Br)cccc2s1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nc3c(Br)cccc3s2)n1 | HSA | 1 |
253,265,125 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2cncc(F)c2)n1)N[Dy] | HSA | 1 |
17,154,669 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(C(F)(F)F)n1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)(C)OCC(Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
274,880,018 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cc1c(N)cccc1F | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1c(F)cccc1Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | sEH | 1 |
53,893,393 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.NCc1cncc(F)c1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(NCC(O)c3ccc(Cl)s3)n2)c1C | HSA | 1 |
72,263,257 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(F)ncc1CNc1nc(NCc2cncc(F)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
59,790,045 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1ccc(CN2CCCC2=O)cc1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
120,671,776 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3cnn(Cc4ccccc4)c3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c(C)o1 | HSA | 1 |
83,823,767 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)cc1 | sEH | 1 |
141,768,834 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | NCc1cc(C(F)F)on1 | CN(C)c1ncccc1CNc1nc(NCc2cc(C(F)F)on2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 1 |
83,363,561 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCC2CCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
31,405,348 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc(Cn2ccnc2)cc1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
66,990,846 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cn1cc(N)ccc1=O | CC(O)(CN)c1ccsc1 | Cn1cc(Nc2nc(NCC(C)(O)c3ccsc3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
159,568,612 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCc4cncc(F)c4)nc(Nc4cc(Br)cc(C(=O)N[Dy])c4)n3)ccc2O1 | HSA | 1 |
96,695,877 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
155,605,439 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | sEH | 1 |
82,661,213 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccc5c(c4)CCC5=O)n3)CC(=O)N2C)cnn1C | sEH | 1 |
251,453,256 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)o1 | BRD4 | 1 |
81,856,949 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCC3(CC3)CN2C)n1 | sEH | 1 |
18,337,080 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1F | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2ccc(F)c(Cl)c2F)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
188,223,624 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCc2ccncn2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
82,162,508 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Nc1ccc(F)c(Cl)c1 | Cc1sc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(Cl)c3)n2)c(C#N)c1C | sEH | 1 |
186,296,407 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(Nc2nncs2)n1 | HSA | 1 |
38,174,419 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)n1 | HSA | 1 |
82,478,072 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ccc(Cl)cc1F | O=C(N[Dy])C1CCC(CNc2nc(NCCC3SCCS3)nc(Nc3ccc(Cl)cc3F)n2)CC1 | sEH | 1 |
81,715,694 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cc1ccc(CN)c(OC2CCOC2)c1 | C=C(C)COCCNc1nc(NCc2ccc(C)cc2OC2CCOC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
13,600,776 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1c(CN)n[nH]c1=O | Nc1ccc2c(c1)CNC2=O | Cn1c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)n[nH]c1=O | BRD4 | 1 |
83,397,239 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | C=CCOCCCN | C=CCOCCCNc1nc(NCCC[C@@H]2NC(=O)NC2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,664,302 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3cc(F)cc(F)c3)n2)CC1 | sEH | 1 |
81,730,079 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cl.NCc1noc2ccc(F)cc12 | CC(=O)SCCNc1nc(NCc2noc3ccc(F)cc23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
192,703,573 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 1 |
257,990,979 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(CO)ccn1 | O=C(C[C@@H](Nc1nc(Nc2cc(CO)ccn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
82,229,117 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCc3nccn3-c3ccccc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1CN1CCOCC1 | sEH | 1 |
82,466,099 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,250,522 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCC(=O)NC3CCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
166,946,322 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | NCc1ccsc1Br | COc1ccc(CNc2nc(NCc3ccsc3Br)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c(C)c1OC | BRD4 | 1 |
66,848,878 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1ccc(Cl)c(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(Cl)c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
187,996,144 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cscc1CN | Cc1cscc1CNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | HSA | 1 |
167,727,648 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3nc(Cl)cc(Cl)n3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1F | BRD4 | 1 |
82,395,242 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cn1ccc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4(N5CCOCC5)CCOCC4)n3)ccc21 | sEH | 1 |
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