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 |
|---|---|---|---|---|---|---|
96,917,991 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2ccc3cc(Br)ccc3c2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | BRD4 | 0 |
74,810,655 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NC2COC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
115,445,216 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Nc1cccc(F)n1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2cccc(F)n2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)c1ccsc1 | sEH | 0 |
166,391,799 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | CC1(CN)CCC2(CC1)OCCO2 | CC1(CNc2nc(NCc3c(Br)cncc3Br)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)CCC2(CC1)OCCO2 | BRD4 | 0 |
155,351,735 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Nc1cncnc1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2cncnc2)n1 | sEH | 0 |
144,366,063 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(NCC3CC(C(N)=O)=NO3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)c1C | BRD4 | 0 |
48,702,418 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCC1CSC1 | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1cc(Br)c(Nc2nc(NCCC3CSC3)nc(Nc3ccc(CC4COC(=O)N4)cc3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
101,176,148 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | COC1(CN)CCC1 | COC1(CNc2nc(Nc3ccc4[nH]ncc4c3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CCC1 | sEH | 0 |
69,635,500 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc2ocnc12 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc3ocnc23)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | HSA | 0 |
127,395,856 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | NCc1sncc1Br | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2sncc2Br)nc(Nc2cnc(Cl)nc2)n1 | HSA | 0 |
118,040,843 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | NCc1cc(C(F)F)on1 | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3cc(C(F)F)on3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)cc1Cl | sEH | 0 |
135,503,953 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3c(Br)cccc3C(=O)N[Dy])nc(Nc3c(C)ccnc3Cl)n2)nc1C | HSA | 0 |
273,323,438 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)c(Br)n1 | sEH | 0 |
61,072,254 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)n1 | BRD4 | 0 |
86,669,362 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCCN3CCCS3(=O)=O)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | HSA | 0 |
211,362,124 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CC(C)(C)c1ccc(O)c(N)c1 | C#Cc1ccc(Nc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)cc1 | HSA | 0 |
194,915,664 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1ccc(Nc2nc(Nc3[nH]c(=O)ncc3F)nc(Nc3cccc4[nH]ccc34)n2)nc1 | BRD4 | 0 |
172,864,013 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | sEH | 0 |
191,992,109 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | NCC1(CO)CC=CC1 | COc1cc(CNc2nc(NCC3(CO)CC=CC3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)c(Br)cn1 | sEH | 0 |
193,839,441 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3ccccc3-c3nnn[nH]3)n2)c(OC(F)(F)F)c1 | BRD4 | 0 |
40,073,697 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | COc1cccc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)c1C(=O)N[Dy] | BRD4 | 0 |
69,999,111 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1ccc(N)cn1 | Cl.Cl.NCCN1CCS(=O)CC1 | COc1ccc(Nc2nc(NCCN3CCS(=O)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)cn1 | BRD4 | 0 |
134,498,730 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCc2ccc3ccccc3n2)nc(Nc2cc(Br)cn3ccnc23)n1 | BRD4 | 0 |
178,279,276 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | Nc1ncc[nH]c1=O | Cn1ncc2cc(Nc3nc(Nc4cc([N+](=O)[O-])ccc4C(=O)N[Dy])nc(Nc4ncc[nH]c4=O)n3)ccc21 | HSA | 0 |
173,889,485 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCc3cscc3C(F)(F)F)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)cc1C | sEH | 0 |
191,384,388 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1ccc(Cl)c(F)c1 | O=C1CSC(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)=N1 | BRD4 | 0 |
24,004,963 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC(C)(C)c1ocnc1CN.Cl | Cc1nn(C)c2ncc(CN)cc12.Cl | CCc1cccc(Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(NCc3ncoc3C(C)(C)C)n2)c1C(=O)N[Dy] | HSA | 0 |
52,923,955 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCc1cnc(-c2ccccc2)s1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCc2ccno2)nc(NCc2cnc(-c3ccccc3)s2)n1 | HSA | 0 |
176,505,421 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Nc1ccc2c(c1)COC2=O | C=C(Cl)CNc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 0 |
153,420,488 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | COC(CN)CC(N)=O.Cl | COC(CNc1nc(Nc2ccc(Cl)cn2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1)CC(N)=O | sEH | 0 |
91,538,851 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
116,093,520 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOC1CCS(=O)(=O)C1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCCOC2CCS(=O)(=O)C2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
197,851,975 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1csc(=O)[nH]1 | O=C(N[Dy])c1cc(Nc2nc(NCc3csc(=O)[nH]3)nc(NCc3cnc4n3CCOC4)n2)ccc1Cl | HSA | 0 |
120,814,423 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cl.NCC1CC2CC1C1CC21 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2CC3CC2C2CC32)nc(Nc2cccc(CN3CCCCC3)c2)n1 | HSA | 0 |
82,879,036 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2CCCC(C)O2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | HSA | 0 |
4,850,526 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Nc1n[nH]c2ncccc12 | C#CC[C@H](Nc1nc(NCc2cc(Br)cc3cccnc23)nc(Nc2n[nH]c3ncccc23)n1)C(=O)N[Dy] | BRD4 | 0 |
243,530,435 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NCC=C(Cl)Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | sEH | 0 |
78,018,812 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])C1(Nc2nc(NCc3cscc3C(F)(F)F)nc(NCC(O)c3ccc(Cl)s3)n2)CCCC1 | sEH | 0 |
34,496,219 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NC1=NC(=O)CS1 | Nc1cc(-c2cccc(Br)c2)no1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NC3=NC(=O)CS3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)c1 | sEH | 0 |
46,490,570 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC2(CO)CC=CC2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | sEH | 0 |
242,860,961 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1cccnc1[N+](=O)[O-] | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CCN1C(=O)C[C@H](CNc2nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)nc(Nc3cccnc3[N+](=O)[O-])n2)[C@H]1c1ccncc1 | sEH | 0 |
214,182,366 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(NCC2CCC(C(F)F)CC2)n1 | BRD4 | 0 |
170,284,806 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Nc1nc2ccccc2[nH]1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(Nc3nc4ccccc4[nH]3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)cn1 | BRD4 | 0 |
249,281,704 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | CS(=O)(=O)NC(=O)CCN.Cl | CS(=O)(=O)NC(=O)CCNc1nc(Nc2ccc(-n3cccc3)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
16,210,710 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccc2c(c1)CNCC2 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
184,989,700 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | CS(=O)(=O)c1cccc(N)c1 | CS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)c1 | HSA | 0 |
19,379,592 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)cnc1Cl | NCc1nc(-c2ccsc2)no1 | CC(OC(C)(C)C)C(Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2cc(Cl)cnc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
54,591,500 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1nc2ccc(Cl)cc2s1 | CCOC(CNc1nc(Nc2nc3ccc(Cl)cc3s2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1)CN(C)C | sEH | 0 |
126,270,319 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3cccc4[nH]ccc34)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
258,886,996 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cn1cc(-c2ccccc2CN)cn1 | NCc1ccc(NC(=O)c2ccco2)cc1 | Cn1cc(-c2ccccc2CNc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cn1 | HSA | 0 |
250,639,369 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | CC(F)(F)CNc1nc(NCc2nc3c(s2)CCC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
27,670,143 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1nc(N)ccc1Cl | Nc1cc(Br)cn2ccnc12 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(Cl)c(C)n3)nc(Nc3cc(Br)cn4ccnc34)n2)c1 | BRD4 | 0 |
151,635,017 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Cn1cc(C(F)F)c(CN)n1 | COC(=O)c1scnc1Nc1nc(NCc2nn(C)cc2C(F)F)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
34,308,939 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.N#CC1(NC(=O)CN)CC1 | Nc1nccc(-c2cccnc2)n1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(=O)NC3(C#N)CC3)nc(Nc3nccc(-c4cccnc4)n3)n2)c1 | BRD4 | 0 |
149,129,129 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(Nc2ccc3c(c2)OCO3)nc(Nc2[nH]c(=O)ncc2F)n1 | sEH | 0 |
225,878 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Cc1[nH][nH]c(=O)c1CCN | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCCOCOC)nc(NCCc2c(C)[nH][nH]c2=O)n1 | sEH | 0 |
204,709,119 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1nccc2cccnc12 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc4ncoc4c3)nc(Nc3nccc4cccnc34)n2)ccc1[N+](=O)[O-] | BRD4 | 0 |
273,002,988 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(C[C@H](Cc1cccs1)Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)N[Dy] | BRD4 | 0 |
11,911,267 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cnc(Br)cn1 | Nc1cc(=O)[nH]c(=O)[nH]1 | CC(=O)c1ccc(C[C@H](Nc2nc(Nc3cnc(Br)cn3)nc(Nc3cc(=O)[nH]c(=O)[nH]3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
176,604,007 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | NCCC(=O)N1CCN(c2ccccn2)CC1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 0 |
105,886,499 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Nc1ncco1 | COC1(C(F)(F)CNc2nc(Nc3ncco3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)CCOCC1 | sEH | 0 |
13,418,434 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cl.NCC1(F)CCCCC1 | Cc1cc(C)c(Nc2nc(NCC3(F)CCCCC3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | HSA | 0 |
254,778,453 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | Nc1nccs1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(Nc2nccs2)nc(Nc2ccc(O)cc2C(F)(F)F)n1)N[Dy] | BRD4 | 0 |
2,794,796 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1nc(Cl)c2cc[nH]c2n1 | C#CC[C@@](C)(Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1)C(=O)N[Dy] | sEH | 0 |
110,775,289 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Nc1ccc(-c2ccccc2)cn1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCC3(O)CCSC3)nc(Nc3ccc(-c4ccccc4)cn3)n2)C1 | HSA | 0 |
65,737,934 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(N)ccn1 | Nc1cc(Cl)ccn1 | Cc1cc(Nc2nc(Nc3cc(Cl)ccn3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)ccn1 | sEH | 0 |
4,087,080 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | COc1ccc([N+](=O)[O-])c(N)n1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2nc(OC)ccc2[N+](=O)[O-])n1 | BRD4 | 0 |
170,506,504 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | NCc1cnns1 | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCc3cnns3)nc(NCC(F)(F)CC3CC3)n2)c1Cl | HSA | 0 |
191,129,274 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCC4CCNC(=O)C4)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
75,911,133 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC3(CO)CCOC3)nc(NC3(C(=O)N[Dy])CC3)n2)CCC1 | BRD4 | 0 |
254,767,918 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1)N[Dy] | HSA | 0 |
142,194,862 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | HSA | 0 |
183,293,391 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | NCc1cnc(N2CCOCC2)c(F)c1 | COc1ccc(CNc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)cc1C#N | BRD4 | 0 |
10,145,703 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C#N)c(N)s1 | Nc1ncnc2[nH]ncc12 | C=CC[C@H](Nc1nc(Nc2sc(C)cc2C#N)nc(Nc2ncnc3[nH]ncc23)n1)C(=O)N[Dy] | BRD4 | 0 |
146,813,194 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1n[nH]c2cc(Cl)ccc12 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])nc(Nc3n[nH]c4cc(Cl)ccc34)n2)CC1 | HSA | 0 |
23,129,690 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2cc3c(cc2OC)OCO3)nc(Nc2cc(OC)c(C(=O)N[Dy])cc2S(=O)(=O)CC)n1 | sEH | 0 |
45,774,468 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | NCC(c1cccc(F)c1)N1CCOCC1 | C=CCSCCNc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | BRD4 | 0 |
196,562,733 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | NCc1cccc(C(=O)N2CCCC2)c1 | Cn1ccnc1Cn1c(CCCNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)nc2c1CCCC2 | BRD4 | 0 |
93,540,735 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2ccc3nccnc3c2Br)n1 | BRD4 | 0 |
71,815,541 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1cccc2ocnc12 | Nc1ccc(Cl)cc1F | O=C(CC[C@H](Nc1nc(Nc2ccc(Cl)cc2F)nc(Nc2cccc3ocnc23)n1)C(=O)N[Dy])OC1CCCCC1 | sEH | 0 |
98,236,154 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1nc(=O)[nH]cc1Br | COC(=O)c1ccc(Nc2nc(Nc3nc(=O)[nH]cc3Br)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1OC | sEH | 0 |
113,479,017 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1c(N)cccc1F | COC(=O)c1cc(Nc2nc(Nc3cccc(F)c3C)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1F | BRD4 | 0 |
270,844,266 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(NCc4cnoc4C4CC4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)c2)CC1 | BRD4 | 0 |
80,228,204 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Nc1c(O)ncnc1O | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2c(O)ncnc2O)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | sEH | 0 |
274,681,148 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CN(C)C(=O)C1CCC(CN)O1.Cl | N#Cc1ccc2nc(N)sc2c1 | CN(C)C(=O)C1CCC(CNc2nc(Nc3nc4ccc(C#N)cc4s3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)O1 | sEH | 0 |
117,789,011 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1nccc(-c2cccnc2)n1 | CCSCCNc1nc(Nc2nccc(-c3cccnc3)n2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
213,567,219 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | CC(C)(C#N)c1ccc(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
213,263,400 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | NCC1(O)CCCC1 | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(NCC2(O)CCCC2)n1 | BRD4 | 0 |
94,752,771 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cc(C(F)(F)F)co2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | BRD4 | 0 |
37,631,300 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCC1CCCC1(F)F | Nc1ccc2nsnc2c1 | COc1ccc([C@H](Nc2nc(NCCC3CCCC3(F)F)nc(Nc3ccc4nsnc4c3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
162,023,816 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.NCc1cscc1C(F)(F)F | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(NCc2cscc2C(F)(F)F)n1 | sEH | 0 |
59,102,125 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Nc1nnc(S)s1 | COc1ccc(Nc2nc(Nc3nnc(S)s3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | HSA | 0 |
13,755,109 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ncns1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCC2CCN(C(N)=O)C2)nc(Nc2ncns2)n1)C(=O)N[Dy] | HSA | 0 |
257,791,251 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.Nc1cc(O)ccn1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(C[C@@H](Nc1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2cc(O)ccn2)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 0 |
120,743,432 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)C(C)(C)O1 | sEH | 0 |
4,921,600 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC12CCOCC2 | CCOC(=O)c1cnc(N)[nH]1 | C#CC[C@H](Nc1nc(NCC2CC23CCOCC3)nc(Nc2ncc(C(=O)OCC)[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
85,718,313 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | N#Cc1cccnc1N | N#Cc1cccnc1Nc1nc(NCC2(OCCO)CCC2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 0 |
6,029,339 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1Cc2ccccc2NC1=O | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | C=CCC(CC=C)(Nc1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
109,958,839 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1ccc(CC2COC(=O)N2)cc1 | O=C1NC(Cc2ccc(Nc3nc(Nc4cnc(Br)cn4)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)cc2)CO1 | HSA | 0 |
37,867,452 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cccnc1 | Nc1cncnc1 | COc1ccc([C@H](Nc2nc(NCc3cccnc3)nc(Nc3cncnc3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
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