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 |
|---|---|---|---|---|---|---|
131,850,082 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | NCc1cn2cc(Cl)ccc2n1 | CC(C)(C#N)c1ccc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | HSA | 0 |
162,006,484 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)ccc1C | HSA | 0 |
14,159,710 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1noc2ccc(F)cc12 | Nc1nc(Cl)ncc1Cl | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2nc(Cl)ncc2Cl)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy] | HSA | 0 |
272,999,481 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCn2cnnn2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1)N[Dy] | BRD4 | 0 |
139,956,515 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cn[nH]c2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | sEH | 0 |
4,755,686 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(O)c(CN)n1.Cl.Cl | COc1cc(C#N)c(F)cc1N | C#CC[C@H](Nc1nc(NCc2nc(C)ccc2O)nc(Nc2cc(F)c(C#N)cc2OC)n1)C(=O)N[Dy] | sEH | 0 |
82,666,310 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3ccc4c(c3)CNCC4)n2)CC1 | sEH | 0 |
212,942,500 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCc2cc3n(n2)CCCO3)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | HSA | 0 |
247,424,188 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1cnccn1 | CCOC(CNc1nc(Nc2cnccn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1)CN(C)C | HSA | 0 |
65,865,556 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1ccc(Cl)cc1F | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3ccc(Cl)cc3F)n2)cc1 | HSA | 0 |
24,667,202 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | N#Cc1c(N)sc2c1CCCC2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cccc(CC)c3C(=O)N[Dy])nc(Nc3sc4c(c3C#N)CCCC4)n2)[nH]n1 | sEH | 0 |
149,786,496 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | BRD4 | 0 |
274,772,596 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COCc1ccc(N)cc1 | Nc1nc2ccccc2o1 | COCc1ccc(Nc2nc(Nc3nc4ccccc4o3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)cc1 | HSA | 0 |
192,356,072 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)sc1Br | sEH | 0 |
101,359,621 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1cc(Br)cn2ccnc12 | CC(C)(CCC#N)CNc1nc(Nc2cc(Br)cn3ccnc23)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
234,780,105 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCC(=O)NC1CCC1 | NCCN1CCCOCC1 | O=C(CNc1nc(NCCN2CCCOCC2)nc(N2CC(C(=O)N[Dy])C2)n1)NC1CCC1 | BRD4 | 0 |
100,964,867 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCC2(Cc3ccccc3)CC2)nc(NCC2(Cc3ccccc3)CC2)n1 | sEH | 0 |
44,610,613 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1[nH]c(=O)ncc1F | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(Nc2[nH]c(=O)ncc2F)n1)C(=O)N[Dy] | HSA | 0 |
145,523,153 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCc2ccc(Oc3cccnc3)c(F)c2)n1 | sEH | 0 |
109,588,983 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | NCc1c(Br)cncc1Br | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCc2c(Br)cncc2Br)n1 | BRD4 | 0 |
55,433,822 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.NCCCOc1cccc(F)c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCCOc2cccc(F)c2)nc(Nc2ccc3c(c2)CNCC3)n1 | sEH | 0 |
247,866,064 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | CC(CN)S(C)=O | CC(CNc1nc(NCC2CC(C(N)=O)=NO2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1)S(C)=O | HSA | 0 |
93,340,453 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(NCC2(O)CCCC2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1)c1ccc(F)cc1 | HSA | 0 |
285,960,453 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCc3ncc[nH]3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | BRD4 | 0 |
258,076,397 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc2c(c1)OCCCO2 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(Nc3ccc4c(c3)OCCCO4)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)oc1C | sEH | 0 |
178,112,727 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | NCc1ccc(CN2CCCC2=O)cc1 | Cn1c(CNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)n[nH]c1=O | BRD4 | 0 |
141,225,452 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(Nc3ccc4c(ccn4C)c3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)n1C | sEH | 0 |
87,512,397 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Nc1ccc(N2CCCC2=O)cc1 | Cc1cc(Nc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
139,737,107 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | COC1(CN)CCC1 | COc1cnc(CNc2nc(NCC3(OC)CCC3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
292,262,590 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | COCOCCCN | COCOCCCNc1nc(Nc2cccc(OC)n2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
111,670,490 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Nc1cc(F)c(F)cc1Br | O=C(N[Dy])[C@@H](Nc1nc(NCC(F)(F)CC2CC2)nc(Nc2cc(F)c(F)cc2Br)n1)C1CC1 | sEH | 0 |
147,797,815 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | O=C1CSC(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)=N1 | HSA | 0 |
208,240,506 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | N#CC1=C(N)CCC1 | CN1CC2(CCC1CNc1nc(NC3=C(C#N)CCC3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n1)CC2 | BRD4 | 0 |
286,353,797 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Nc1ccc(Cl)c(F)c1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(Nc2ccc(Cl)c(F)c2)nc(Nc2ccc(F)cc2CO)n1 | sEH | 0 |
278,838,883 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cncc(Cl)n1 | Nc1ncnc2c1ncn2C1CCCCO1 | O=C(Cc1ccc(Nc2nc(Nc3cncc(Cl)n3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)cc1)N[Dy] | HSA | 0 |
65,552,415 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cc(OC)c(OC)cc1N | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cc(OC)c(OC)cc2C(=O)OC)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
242,579,832 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | NC/C=C/Br | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(COc1cccc(-c2csc(Nc3nc(NC/C=C/Br)nc(NC[C@@H]4C[C@@H]5O[C@H]4[C@H]4C[C@H]45)n3)n2)c1)N[Dy] | BRD4 | 0 |
223,137,411 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1 | BRD4 | 0 |
63,919,596 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC(O)COc1ccccc1Br | NCc1cccc(C(=O)N2CCCC2)c1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(NCC(O)COc3ccccc3Br)n2)cc1 | BRD4 | 0 |
278,072,517 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccc(CN)c(C)c1OC | Cl.NCCNC(=O)c1ccccc1F | COc1ccc(CNc2nc(NCCNC(=O)c3ccccc3F)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)c(C)c1OC | BRD4 | 0 |
120,551,337 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3cc(C#N)ccn3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 0 |
63,545,002 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(F)ccc1N | Nc1cc(Br)cn2ccnc12 | Cc1cc(F)ccc1Nc1nc(Nc2cc(Br)cn3ccnc23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 0 |
285,059,745 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Nc1nncs1 | N#Cc1cc(Nc2nc(Nc3nncs3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
13,118,826 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | N#Cc1cc(F)ccc1N | CC(C)Cn1cnc2c(Nc3nc(Nc4ccc(F)cc4C#N)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 0 |
110,307,478 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3nc(OC)ccc3[N+](=O)[O-])nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)n1 | HSA | 0 |
125,163,261 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | CC(CN)S(C)=O | CC(CNc1nc(Nc2ccc3cnccc3c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)S(C)=O | BRD4 | 0 |
5,842,716 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(N)cc1Br | NCc1nc(-c2ccsc2)no1 | C=CCC(CC=C)(Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2ccc(C)c(Br)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
238,917,722 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CSc1ccc(CN)o1.Cl | Cc1cc(N)nn1C | CSc1ccc(CNc2nc(Nc3cc(C)n(C)n3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)o1 | sEH | 0 |
42,445,391 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nc(F)cc(F)n1 | Cl.NCC1CC(CC(N)=O)CO1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(Nc3nc(F)cc(F)n3)n2)c1 | sEH | 0 |
17,604,818 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)cc(F)c1 | NCc1ccc(C(=O)N2CCCC2)cc1 | COC(=O)c1cc(F)cc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | sEH | 0 |
215,665,704 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | COc1cnc(N)cn1 | COc1cnc(Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
217,002,709 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | NCC1CSCCN1Cc1ccccc1 | COC(=O)c1cnccc1Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 0 |
173,432,398 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | COC(C)(CNc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1)C1CC1 | HSA | 0 |
268,412,835 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1cnc(Cl)nc1 | Cc1cccc(OCCCNc2nc(Nc3cnc(Cl)nc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c1C | BRD4 | 0 |
65,696,354 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CSc1ccc(CN)o1.Cl | Nc1cc(Cl)nc(Cl)n1 | CSc1ccc(CNc2nc(Nc3cc(Cl)nc(Cl)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)o1 | sEH | 0 |
221,033,683 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])c1cncc(Nc2nc(NCC(O)c3ccncc3)nc(Nc3ccc4c(c3)CNC4=O)n2)n1 | HSA | 0 |
135,068,445 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2nccc3cccnc23)n1 | BRD4 | 0 |
168,348,924 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(NCC3CCCOC3)n2)c1 | BRD4 | 0 |
34,210,134 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1ncc(N)cc1Br | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cnc(C)c(Br)c3)n2)c1 | BRD4 | 0 |
132,502,479 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n(C(C)C)n1 | BRD4 | 0 |
245,930,002 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)N[Dy] | HSA | 0 |
114,129,265 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2ccnc(-n3cncn3)c2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
251,291,903 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Nc1c(F)cccc1F | N#Cc1cccnc1Nc1nc(Nc2c(F)cccc2F)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 0 |
16,565,306 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCOCCCN | COC(=O)c1ccc2nc(N)sc2c1 | COCOCCCNc1nc(Nc2nc3ccc(C(=O)OC)cc3s2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
243,675,018 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | NCc1sncc1Br | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCc2sncc2Br)nc(NCC(O)COc2cccc(Cl)c2Cl)n1)N[Dy] | BRD4 | 0 |
281,535,208 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | CS(=O)(=O)NC(=O)CCN.Cl | Cc1sc(CCNc2nc(NCCC(=O)NS(C)(=O)=O)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)nc1-c1ccccc1 | HSA | 0 |
16,744,248 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc2cccc(N)c2n1 | Nc1nc[nH]n1 | Cc1ccc2cccc(Nc3nc(Nc4nc[nH]n4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)c2n1 | BRD4 | 0 |
58,852,282 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC(=O)Nc1cccc(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
177,560,513 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2nccc(-c3cccnc3)n2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 0 |
272,137,485 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1ccc(Cl)nc1Cl | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cc(Cl)cnc2Cl)nc(Nc2ccc(Cl)nc2Cl)n1)N[Dy] | BRD4 | 0 |
131,368,680 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)c1ccccc1F | BRD4 | 0 |
11,843,513 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2[nH]ncc2c1 | Nc1ccc2nsnc2c1 | CC(=O)c1ccc(C[C@H](Nc2nc(Nc3ccc4[nH]ncc4c3)nc(Nc3ccc4nsnc4c3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
287,979,650 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1ccc(OC(F)F)cc1 | Cc1cc(F)ncc1CNc1nc(Nc2ccc(OC(F)F)cc2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
172,670,617 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1nccc(Cl)n1 | Cn1nnc(CNc2nc(Nc3nccc(Cl)n3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)c1C(F)F | HSA | 0 |
204,248,077 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)n1 | HSA | 0 |
240,198,062 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCC(=O)N[Dy])nc(NCc4ncc[nH]4)n3)n2n1 | sEH | 0 |
73,640,477 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
159,359,934 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCc1ccon1 | COc1nc(Cl)ncc1Nc1nc(NCc2ccon2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
61,039,377 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1)OC | BRD4 | 0 |
195,708,585 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1ncnc2[nH]ncc12 | Cn1ccnc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2ncnc3[nH]ncc23)n1 | BRD4 | 0 |
146,394,002 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(NCc3c(C)nn(-c4ccccc4C)c3C)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
22,258,534 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cc(OCC)c(C(=O)N[Dy])cc2Cl)n1 | HSA | 0 |
56,235,295 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3cc(C)nc(Cl)c3)nc(NCc3nnc4c(=O)[nH]ccn34)n2)cc1 | HSA | 0 |
264,665,874 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3cnc(Br)cn3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)n1 | BRD4 | 0 |
52,522,522 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | C[Si](C)(C)C#Cc1ccc(N)cn1 | COCc1ccccc1CNc1nc(Nc2ccc(C#C[Si](C)(C)C)nc2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
78,946,569 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | NCc1cccnc1OC(F)F | O=C(N[Dy])C1(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(NCc3cccnc3OC(F)F)n2)CCCCC1 | BRD4 | 0 |
236,939,821 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | NCCc1ccncc1F | O=C(CC(Nc1nc(NCCc2ccncc2F)nc(NCc2nnc(C3CCOC3)[nH]2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
93,976,791 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | Nc1n[nH]c2c(F)c(F)ccc12 | COc1ccncc1CNc1nc(Nc2n[nH]c3c(F)c(F)ccc23)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
91,273,326 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1C | BRD4 | 0 |
42,296,176 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(Cl)cn1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2ccc(Cl)cn2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | HSA | 0 |
87,620,843 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCC=Cc2cccnc2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
122,949,579 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
25,577,320 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.Cl.NCc1ncccc1F | Nc1ccc2nccnc2c1Br | CN(c1nc(NCc2ncccc2F)nc(Nc2ccc3nccnc3c2Br)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 0 |
79,256,412 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCc3cccc(C(F)(F)F)n3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)cn1 | BRD4 | 0 |
28,803,354 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | BRD4 | 0 |
57,615,374 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2c(c1)OCCCO2 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cc1ccc(C[C@H](Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(Nc3ccc4c(c3)OCCCO4)n2)C(=O)N[Dy])cc1 | sEH | 0 |
200,651,161 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cc1cc(O)ccc1N | COC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3C)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)cc1OC | HSA | 0 |
188,401,342 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccncc2Cl)n1 | HSA | 0 |
172,225,681 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | NCC1(C2CC2)CCCO1 | CCC#CCNc1nc(NCC2(C3CC3)CCCO2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
175,336,436 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3cnc(Cl)cn3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c(C)c1Cl | sEH | 0 |
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