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 |
|---|---|---|---|---|---|---|
82,192,313 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCCn2cnc3ccsc3c2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
103,610,543 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)OC)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 1 |
247,347,302 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c1 | sEH | 1 |
74,096,760 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Cc1cc(O)ccc1N | C=C1CCC(CNc2nc(Nc3ccc(O)cc3C)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
82,576,121 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1ccccc1-c1nnn[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccccc3-c3nnn[nH]3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
115,599,096 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | COc1ccc(N)cc1OC | CCON(CC)C(=O)CNc1nc(Nc2ccc(OC)c(OC)c2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
121,800,576 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(F)(F)CN.Cl | CC(F)(F)CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
198,817,419 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cn1cc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
74,343,231 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1cc(CN)c(C)o1 | COc1ccc(CNc2nc(NCc3cc(C)oc3C)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
31,405,474 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cnc(OC)cc3C(=O)N[Dy])n2)sc1C | HSA | 1 |
85,800,639 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1cccc(OC(F)F)c1 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3cccc(OC(F)F)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)CC1 | BRD4 | 1 |
115,973,387 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ncnc(=O)[nH]2)n1 | sEH | 1 |
156,157,386 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | N#Cc1c[nH]nc1N | Cc1cc(Nc2nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])nc(Nc3n[nH]cc3C#N)n2)ccc1O | BRD4 | 1 |
260,818,878 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1ncccc1N | CN1CC(CCN)CC1=O | Cc1ncccc1Nc1nc(NCCC2CC(=O)N(C)C2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
82,424,408 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | NCC1(CO)CC=CC1 | N#Cc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(CO)CC=CC3)n2)c1 | sEH | 1 |
166,796,640 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | NCc1ccc(CN2CCCC2=O)cc1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | BRD4 | 1 |
163,182,015 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cl.NCc1cc(Br)no1 | O=C(O)c1cc(Nc2nc(NCc3cc(Br)no3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)cc(C(=O)N[Dy])c1 | BRD4 | 1 |
82,009,343 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Cl.NCC1CCCC1 | COc1ncc(Nc2nc(NCC3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
135,546,961 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1nc(F)nc2nc[nH]c12 | Cn1cncc1CNc1nc(Nc2c(Br)cccc2C(=O)N[Dy])nc(Nc2nc(F)nc3nc[nH]c23)n1 | HSA | 1 |
187,744,105 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | N#Cc1ccsc1N | Cc1cc(Cl)nnc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2sccc2C#N)n1 | HSA | 1 |
17,926,615 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Br.NCc1cccc(Br)n1 | CC(C)CC(Nc1nc(NCc2cccc(Br)n2)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
17,452,761 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | Nc1cc(C2CC2)[nH]n1 | CC(=O)SCCNc1nc(Nc2cc(C3CC3)[nH]n2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
18,423,767 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | NCC1(N2CCOCC2)CC1 | CC(C)CC(Nc1nc(NCC2(N3CCOCC3)CC2)nc(Nc2cccc3cnccc23)n1)C(=O)N[Dy] | sEH | 1 |
54,587,767 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1cc(Cl)nc(Cl)c1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2C)nc(Nc2c(C(=O)OC)cc(Cl)nc2Cl)n1 | HSA | 1 |
50,612,539 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cccc(OCc2ccccc2)c1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cccc(OCc3ccccc3)c2)n1 | HSA | 1 |
20,177,358 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCC1 | COC(=O)c1cc(N)ccc1Cl | CCC(C)C(Nc1nc(NCC2CCCC2)nc(Nc2ccc(Cl)c(C(=O)OC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
74,604,343 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3nccc4[nH]ccc34)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
104,581,519 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4nncs4)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)ccc21 | HSA | 1 |
3,523,773 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2cc3c(cc2OC)OCO3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
197,705,312 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])c1cc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(NCc3cncc(F)c3)n2)ccc1Cl | sEH | 1 |
245,421,280 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1cncc(Nc2nc(NCc3ccc(OC)c(CN4CCOCC4)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | HSA | 1 |
166,937,871 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(Nc2nc(NCc3cc(OC)ns3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)ccn1 | BRD4 | 1 |
163,934,473 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3nc4cnccc4s3)nc(NCc3ccc(O)c4ncccc34)n2)c1 | HSA | 1 |
82,968,671 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | NCc1cccc2c1OCO2 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCc2cccc3c2OCO3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
17,571,603 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3cccnc3N(C)C)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
64,776,994 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccsc1Br | N#Cc1ccc(C[C@@H](Nc2nc(NCc3ccsc3Br)nc(NCc3ccc(O)c4ncccc34)n2)C(=O)N[Dy])cc1 | HSA | 1 |
83,047,016 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | N#Cc1ccc(N)cc1 | COc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)cc3)n2)ccn1 | sEH | 1 |
82,479,524 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NCCCCN3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
81,075,540 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3cncn3C)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)c1C | BRD4 | 1 |
17,265,406 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCCC2=O)cc1 | N#Cc1nc[nH]c1N | CC(C)(C)OCC(Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2[nH]cnc2C#N)n1)C(=O)N[Dy] | HSA | 1 |
277,673,270 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Cl.Cl.NCc1cncc(F)c1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCc2cncc(F)c2)nc(Nc2ccc3[nH]ncc3c2)n1)N[Dy] | sEH | 1 |
256,344,344 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CSC1(CN)CCOCC1.Cl | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CSC1(CNc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)CCOCC1 | sEH | 1 |
81,795,557 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cl.Cl.NCc1ccc2ccccc2n1 | CC1CN(c2cc(CNc3nc(NCc4ccc5ccccc5n4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccn2)CCO1 | sEH | 1 |
83,633,405 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | CC(O)(CN)CN1CCOCC1 | CC(O)(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2c3c(cc4c2CCC4)CCC3)n1)CN1CCOCC1 | sEH | 1 |
105,767,097 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | NCCC1CCOC1 | CCC(CNc1nc(NCCC2CCOC2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
167,336,271 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NCc3ccc[nH]3)n2)c1 | BRD4 | 1 |
203,472,048 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1cc(Cl)c(O)c(Cl)c1 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
21,524,913 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | COC(=O)c1ccc(N)cc1C | CCCCC(Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2ccc(C(=O)OC)c(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
91,380,723 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C1OCc2cc(Nc3nc(NCC(O)c4ccc(Cl)s4)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
212,921,395 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(NCC=Cc4cccnc4)nc(Nc4cccc(F)c4C(=O)N[Dy])n3)ccc21 | HSA | 1 |
74,382,636 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | NCc1ccccc1CN1CCCC1=O | COc1nc(Br)ccc1Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
192,832,169 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ncncc3Br)n2)c(O)c1 | sEH | 1 |
39,100,459 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2ccc3cnccc3c2)n1 | HSA | 1 |
83,731,880 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4ccc(OC(F)F)cc4)n3)n2)cc1 | sEH | 1 |
284,937,716 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC4CC4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
122,636,573 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 1 |
82,517,789 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(NCc3noc4ccc(F)cc34)n2)CC1 | sEH | 1 |
82,341,272 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3CCCO3)n2)c1 | sEH | 1 |
269,975,622 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nnn[nH]1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2nnn[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
237,827,798 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CSSCCN.Cl | Nc1nc(Br)cn2ccnc12 | CSSCCNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2nc(Br)cn3ccnc23)n1 | sEH | 1 |
210,058,272 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | O=C(N[Dy])c1cccc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
83,425,661 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Nc1cnc(Cl)c(Cl)c1 | O=c1c2ccsc2ncn1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cnc(Cl)c(Cl)c2)n1 | sEH | 1 |
161,229,733 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(Nc2ncco2)nc(Nc2nc3ccc(Cl)cc3s2)n1 | HSA | 1 |
161,645,179 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cscc1CN | Cc1cscc1CNc1nc(NCCc2nc3c(C)cccc3o2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | HSA | 1 |
88,027,882 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)cc(=O)n(C)c1=O | HSA | 1 |
82,509,785 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)CC1 | sEH | 1 |
195,489,967 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc(-c2ncc[nH]2)cc1 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(-c4ncc[nH]4)cc3)n2)cn1 | HSA | 1 |
81,764,522 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)n2)c(Cl)n1 | sEH | 1 |
29,089,526 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCCC3CSC3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)nc1 | sEH | 1 |
191,131,849 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)nc2c1CCCC2 | HSA | 1 |
248,072,039 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCCC3CSC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 1 |
108,417,782 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cl.NCCc1cc(Br)c(Br)s1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCC2CC3CC2C2CC32)n1 | sEH | 1 |
83,811,545 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cnc(Br)cn3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CC1 | sEH | 1 |
270,154,747 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Nc1nc2ccccc2s1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2nc3ccccc3s2)nc(Nc2ncc(Cl)nc2Cl)n1)N[Dy] | HSA | 1 |
74,499,306 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(Nc3c(C)ccnc3Cl)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
74,446,833 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc(Cl)c(C)c4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)n2n1 | BRD4 | 1 |
188,198,706 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)cc(Cl)n1 | BRD4 | 1 |
61,083,975 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1ccccc1CN1CCCC1=O | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1 | BRD4 | 1 |
64,860,466 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1Cc2ccccc2C1 | Nc1cc[nH]n1 | N#Cc1ccc(C[C@@H](Nc2nc(NCC3Cc4ccccc4C3)nc(Nc3cc[nH]n3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
88,616,062 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(C)n(C)n4)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,835,435 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | CC(C)(CNc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)C(=O)N1CCCC1 | sEH | 1 |
81,930,977 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Cl.NCc1nc2ccccc2c(=O)[nH]1 | COCCNC(=O)CNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,276,627 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
285,377,356 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(Nc2cncc(F)c2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 1 |
225,633,949 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CC(=O)c1ccc(N)c(F)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)nc(Nc2ccc(C(C)=O)cc2F)n1 | HSA | 1 |
134,958,243 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cl.Cl.NCc1ccc2scnc2c1 | O=C1NCc2cc(Nc3nc(NCc4ccc5scnc5c4)nc(Nc4c(Br)cc(F)cc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
221,967,566 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1ccc(Cn2ccnc2)cc1 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
284,884,803 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCc3nnn(C)c3C(F)F)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
73,506,071 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cnsc3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
81,974,783 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1cc(=O)oc2cc(N)ccc12 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(C)cc(=O)oc4c3)n2)cc1OC | sEH | 1 |
117,214,975 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3cccc4cc[nH]c34)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)s1 | HSA | 1 |
13,948,062 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
106,169,000 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)cc1 | sEH | 1 |
20,513,055 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(C(F)(F)F)c1 | CCn1nccc1CN | CCC(C)C(Nc1nc(NCc2ccnn2CC)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
20,997,158 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1nc(Cl)ncc1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CCCCC(Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cnc(Cl)nc2OC)n1)C(=O)N[Dy] | sEH | 1 |
284,647,409 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1nnn[nH]1 | COc1cncc(Nc2nc(Nc3nnn[nH]3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | sEH | 1 |
27,766,608 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cn1cc(N)ccc1=O | NCc1ccc(F)nc1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(F)nc3)nc(Nc3ccc(=O)n(C)c3)n2)c1 | BRD4 | 1 |
59,710,774 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1n[nH]c2cc(F)ccc12 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2n[nH]c3cc(F)ccc23)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
221,819,956 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCc3cnc4n3CCOC4)nc(Nc3cnccc3C(=O)N[Dy])n2)c(C)s1 | HSA | 1 |
49,219,780 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COC(=O)c1cncc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
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