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 |
|---|---|---|---|---|---|---|
82,103,027 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1cccnc1Cl | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccnc3Cl)n2)cc1Br | sEH | 1 |
82,451,426 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(O)CCSC3)nc(Nc3nc(Br)cn4ccnc34)n2)CC1 | sEH | 1 |
187,550,391 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | BRD4 | 1 |
80,719,921 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | CCN1CCN(Cc2ccc(Nc3nc(Nc4c(C(=O)OC)c[nH]c4C(=O)OC)nc(NC4(C(=O)N[Dy])CCc5ccccc54)n3)nc2)CC1 | HSA | 1 |
18,112,263 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ncns1 | Br.NCc1cccc(Br)n1 | CC(C)CC(Nc1nc(NCc2cccc(Br)n2)nc(Nc2ncns2)n1)C(=O)N[Dy] | BRD4 | 1 |
237,268,791 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4cc(Cl)c(O)c(Cl)c4)nc(NC(CC(=O)N[Dy])c4ccc(Br)cc4)n3)n2n1 | BRD4 | 1 |
82,908,653 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | NCc1cc(C(F)F)on1 | CCOC(=O)c1csc(Nc2nc(NCc3cc(C(F)F)on3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,406,423 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(F)c3C#N)n2)c(OC2CCOC2)c1 | sEH | 1 |
138,171,613 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | HSA | 1 |
123,869,948 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCCC2CSC2)nc(NCc2cc(C(F)(F)F)co2)n1 | sEH | 1 |
99,903,500 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCCC1CC1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCCC2CC2)nc(NCCC2CSC2)n1 | sEH | 1 |
163,643,640 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | Nc1ccc2c(c1)CNC2=O | COC[C@H](CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)OC | BRD4 | 1 |
235,267,373 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])C1CN(c2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)C1 | sEH | 1 |
21,318,858 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOc1ccc(F)c(F)c1 | Cl.Cn1cc(N)ccc1=O | CCCCC(Nc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
102,501,133 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCC(CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 1 |
258,469,308 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COc1ccc(N)cc1OC | Cc1cc(N)n[nH]1 | COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1OC | BRD4 | 1 |
98,557,243 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2cncc(F)c2)nc(NCc2cc3c(s2)CCSC3)n1 | HSA | 1 |
108,046,022 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCCc1ncc(Br)s1 | COC(=O)c1cncc(Nc2nc(NCCc3ncc(Br)s3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | sEH | 1 |
74,962,884 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCCCN1CCCC1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCCCN2CCCC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
17,939,543 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | N#Cc1ccc(N)cc1C(F)(F)F | CC(C)CC(Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | sEH | 1 |
107,638,077 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)n[nH]1 | BRD4 | 1 |
83,869,238 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cc1cscc1CN | Cc1cscc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nccnc2Br)n1 | sEH | 1 |
121,884,731 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | NCCC1CSC1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCC2CSC2)nc(Nc2ccc3c(c2)CNCC3)n1 | sEH | 1 |
185,405,143 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | COc1ccncc1CN | COC(=O)c1cncc(Nc2nc(NCc3cnccc3OC)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)c1 | HSA | 1 |
284,377,878 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Nc1cccc(N2CCOCC2)c1 | CC(=O)c1cccc(Nc2nc(Nc3cccc(N4CCOCC4)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | BRD4 | 1 |
255,492,266 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Nc1ccc(Br)c(F)n1 | O=C(C[C@@H](Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc(Br)c(F)n2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 1 |
82,014,653 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | CCOC(=O)c1cncnc1N | CCOC(=O)c1cncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCC2NS(C)(=O)=O)n1 | sEH | 1 |
74,593,678 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NCc2cncc(F)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)C1CCOCC1 | HSA | 1 |
202,262,680 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | HSA | 1 |
20,739,765 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)CCC#N | Cl.Cn1cc(N)ccc1=O | CCCCC(Nc1nc(NCC(C)(C)CCC#N)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
73,089,730 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCC(CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 1 |
74,961,945 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cnc(N)cn1 | COc1cnc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
19,125,855 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(OC(C)(C)C)C(Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
19,180,290 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cocn1 | Nc1ccc(F)c(C(F)(F)F)c1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cocn2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
119,481,805 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(Cc5ccccc5)CC4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
83,219,795 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | NCc1cccs1 | Cc1cnc(Cl)nc1Nc1nc(NCc2cccs2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
186,171,157 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc4c(c3)CNCC4)n2)cc1F | HSA | 1 |
83,548,433 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(NCC3CCC(F)(F)CC3)n2)CC1 | sEH | 1 |
258,670,532 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1nc2ccc(Cl)cc2o1 | O=C(C[C@@H](Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2nc3ccc(Cl)cc3o2)n1)c1cccc(Cl)c1)N[Dy] | sEH | 1 |
93,476,229 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
44,505,921 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
274,841,937 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COc1nc(Br)ccc1N | Cl.Cn1cc(N)ccc1=O | COc1nc(Br)ccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
273,987,876 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.Cn1cc(N)ccc1=O | NCc1nc2c(s1)CCCC2 | Cn1cc(Nc2nc(NCc3nc4c(s3)CCCC4)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)ccc1=O | BRD4 | 1 |
82,602,710 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3ccc(Cl)c(F)c3)n2)CC1 | sEH | 1 |
83,782,850 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CC(CN)c1nccs1 | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)c1nccs1 | sEH | 1 |
7,280,931 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(O)CCSC1 | Nc1cc(Cl)c(O)c(Cl)c1 | C=CCC(Nc1nc(NCC2(O)CCSC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
284,638,446 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1nc(=O)[nH]cc1Br | COc1ccccc1OCCCCNc1nc(Nc2nc(=O)[nH]cc2Br)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
50,450,560 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3C)nc(Nc3cccc(F)c3C)n2)n1 | HSA | 1 |
83,102,288 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(NCC3CCCC3NS(C)(=O)=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1F | sEH | 1 |
83,738,978 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3ccc([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
82,098,242 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | Cl.NCC1Cc2ccccc2NC1=O | Cc1ccc(F)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3Cc4ccccc4NC3=O)n2)c1 | sEH | 1 |
255,811,308 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)ccc1Cl | BRD4 | 1 |
74,317,383 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCc1ccccc1N1CCOCC1 | COc1c(F)cc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
75,041,931 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)sc1C | BRD4 | 1 |
83,523,596 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cl.NCC(F)(F)CC1CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(O)COc3ccccc3Br)nc(NCC(F)(F)CC3CC3)n2)CC1 | sEH | 1 |
247,187,281 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cl.NCc1nnc2ncccn12 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc3cnccc3c2)n1)N[Dy] | HSA | 1 |
121,878,672 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Br.NCc1cccc(Br)n1 | O=C1CCc2cc(Nc3nc(NCc4cccc(Br)n4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
285,007,147 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCc3cnc4n3CCOC4)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
19,395,089 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCCC2)ccn1 | Nc1cn[nH]c1 | CC(OC(C)(C)C)C(Nc1nc(Nc2cn[nH]c2)nc(Nc2cc(N3CCCC3)ccn2)n1)C(=O)N[Dy] | sEH | 1 |
20,460,297 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | Cn1c(N)cc(=O)n(C)c1=O | CCC(C)C(Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2cc(=O)n(C)c(=O)n2C)n1)C(=O)N[Dy] | BRD4 | 1 |
19,305,462 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCc1ccncc1F | Cn1nccc1[C@@H]1OCC[C@H]1CN | CC(OC(C)(C)C)C(Nc1nc(NCCc2ccncc2F)nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)n1)C(=O)N[Dy] | BRD4 | 1 |
82,407,692 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3sc4c(c3C#N)CCCC4)n2)cc1 | sEH | 1 |
83,052,203 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | NCc1ccc(CN2CCCC2=O)cc1 | COc1ccc(C)nc1CNc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
163,321,519 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)nc(Nc3cccc4cnccc34)n2)c(C)o1 | HSA | 1 |
83,589,365 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | NCc1ccsc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccsc3)nc(NCc3c(Br)cncc3Br)n2)CC1 | sEH | 1 |
13,868,073 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(F)cccc1N1CCCC1 | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
217,462,357 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cccnc3C(=O)N[Dy])n2)n1 | HSA | 1 |
48,407,269 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC=Cc1cccnc1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC=Cc3cccnc3)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)nn1 | HSA | 1 |
218,751,279 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1cc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)ccn1 | BRD4 | 1 |
113,321,484 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | CC(=O)SCCNc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
148,888,862 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])nc(NC2COC2)n1 | sEH | 1 |
17,864,793 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(Cl)ccc1N | Nc1ncnc2[nH]ncc12 | Cc1nc(Cl)ccc1Nc1nc(Nc2ncnc3[nH]ncc23)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
158,741,210 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCCC2SCCS2)nc(NCc2cncc(F)c2)n1 | sEH | 1 |
74,490,498 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1ccc2c(c1)CCCC2=O | Cc1cccc(OCCCNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
67,539,040 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ncco1 | Nc1nc(Cl)c2[nH]cnc2n1 | N#Cc1ccc(C[C@H](Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3ncco3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
83,117,042 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | NCc1ccsc1Br | CSCc1nnc(CNc2nc(NCc3ccsc3Br)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH]1 | sEH | 1 |
74,245,649 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Cn1c(N)cc(=O)n(C)c1=O | CN1CCN(c2ccc(Nc3nc(Nc4cc(=O)n(C)c(=O)n4C)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)cc2F)CC1 | sEH | 1 |
82,288,961 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | NCc1nccs1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nccs3)nc(NCC3Cc4ccccc4NC3=O)n2)CC1 | sEH | 1 |
59,899,351 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2c(C)cccc2C(=O)N[Dy])nc(Nc2nccc3cccnc23)n1 | HSA | 1 |
32,607,973 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1cn[nH]c1 | COc1cncc(N)n1 | COc1cc(Nc2nc(Nc3cn[nH]c3)nc(Nc3cncc(OC)n3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 1 |
83,024,678 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Nc1nccnc1Cl | COCc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nccnc2Cl)n1 | sEH | 1 |
82,682,297 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nsnc2c1 | Cn1nccc1N | Cn1nccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3nsnc3c2)n1 | sEH | 1 |
104,200,517 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | NCc1nc2c(s1)CCCCC2 | N#Cc1cc(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)ccc1Cl | sEH | 1 |
187,552,291 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC[C@@H]4OCCN(C)[C@H]4c4cnn(C)c4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)ccc2[nH]1 | HSA | 1 |
82,493,498 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCCc2coc3ccccc23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
227,436,864 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
88,748,504 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cn1nccc1CN | Cn1nccc1CNc1nc(NCc2cncc(F)c2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | sEH | 1 |
138,490,042 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Cc1nc(CCN)sc1C | CCSC1CCC1(O)CNc1nc(NCCc2nc(C)c(C)s2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | HSA | 1 |
7,902,980 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc([N+](=O)[O-])c(N)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | C=CCC[C@@H](Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2nc(OC)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 1 |
276,143,368 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | HSA | 1 |
187,900,424 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2c(c1)COC2=O | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc4c(c3)COC4=O)n2)cc1 | sEH | 1 |
16,664,450 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSSCCN.Cl | Nc1nc(=O)[nH]cc1Br | CSSCCNc1nc(Nc2nc(=O)[nH]cc2Br)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | sEH | 1 |
174,972,385 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
82,602,566 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | NCC1(O)CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(O)CC3)nc(Nc3ccc(Cl)c(F)c3)n2)CC1 | sEH | 1 |
20,964,897 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | COC1CCC(CCN)CC1 | CCCCC(Nc1nc(NCCC2CCC(OC)CC2)nc(Nc2ccc(OC)c(OC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,750,987 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4ccc5c(c4)CCCC5=O)n3)sc2c1 | sEH | 1 |
254,703,529 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2cc(Cl)ccn2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
257,477,139 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1cc(N)ccc1F | Cc1conc1CN | Cc1cc(Nc2nc(NCc3nocc3C)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)ccc1F | BRD4 | 1 |
254,956,704 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(=O)SCCN.Cl | Cc1ccc(F)c(N)c1 | CC(=O)SCCNc1nc(Nc2cc(C)ccc2F)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
17,938,468 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2cncc(F)c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 1 |
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