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 |
|---|---|---|---|---|---|---|
227,652,325 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cc1cc(O)cc(C)c1N | Cc1cc(O)cc(C)c1Nc1nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)nc(Nc2nc(Cl)ccc2Cl)n1 | HSA | 0 |
52,566,165 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | NCCC(O)C1CCCC1 | COc1ccc(Nc2nc(NCCC(O)C3CCCC3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
272,655,779 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Cl.NCCC(=O)NCc1ccccc1 | COc1cnc(CNc2nc(NCCC(=O)NCc3ccccc3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)cn1 | sEH | 0 |
191,771,472 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(=O)SCCNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 0 |
96,417,672 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Cc1conc1CN | Cc1conc1CNc1nc(NCC(F)(F)CC2CC2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 0 |
213,545,012 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cl.NCCc1cc(Br)c(Br)s1 | C#Cc1cccc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
212,788,300 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1ncc[nH]c1=O | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4cccc(F)c4C(=O)N[Dy])nc(Nc4ncc[nH]c4=O)n3)CC(=O)N2C)cnn1C | HSA | 0 |
157,316,291 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cc1nc(Nc2nc(NCC3(N4CCOCC4)CCOCC3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
274,350,275 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1ccc2c(c1)CC(=O)N2 | O=C(C[C@H](Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)c1ccc(F)cc1)N[Dy] | sEH | 0 |
14,859,237 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Nc1n[nH]c2c(F)c(F)ccc12 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2n[nH]c3c(F)c(F)ccc23)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | BRD4 | 0 |
288,833,390 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Nc1ncco1 | CCON(C)C(=O)CNc1nc(Nc2ncco2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
273,963,073 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.Cl.NCc1cn[nH]c1 | Cl.NCC1CCCC1 | O=C(C[C@H](Nc1nc(NCc2cn[nH]c2)nc(NCC2CCCC2)n1)c1ccc(F)cc1)N[Dy] | HSA | 0 |
235,792,968 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | BRD4 | 0 |
163,783,758 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cl.Cl.NCc1nc2c(s1)CCC2 | Cc1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)ccc1O | BRD4 | 0 |
194,271,348 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cl.NCCOc1ccc(F)c(F)c1 | Cc1cc(C#N)cnc1Nc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2ccc(C(=O)N[Dy])cn2)n1 | BRD4 | 0 |
10,252,049 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nnc(N)s1 | CCOC(=O)c1c(C)csc1N | C=CC[C@H](Nc1nc(Nc2nnc(C)s2)nc(Nc2scc(C)c2C(=O)OCC)n1)C(=O)N[Dy] | sEH | 0 |
192,929,735 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | CN(C)C(CN)c1ccco1 | CCC(C)(O)CCNc1nc(NCC(c2ccco2)N(C)C)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | sEH | 0 |
153,248,262 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | O=C(O)c1c(I)c(Nc2nc(NCc3cc(=O)nc[nH]3)nc(NC3COC3)n2)c(I)c(C(=O)N[Dy])c1I | BRD4 | 0 |
22,530,669 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCC1(O)CCSC1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | CCOc1cc(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(NCC3(O)CCSC3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
71,013,256 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | COC(=O)c1cscc1N.Cl | Cc1cnc(N)s1 | COC(=O)c1cscc1Nc1nc(Nc2ncc(C)s2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
47,860,450 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Nc1cnc(Cl)c(Cl)c1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2ccncn2)n1 | HSA | 0 |
106,797,247 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
109,416,710 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | Nc1nc2ccccc2s1 | O=C1CN(CCCNc2nc(Nc3nc4ccccc4s3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)CCN1 | sEH | 0 |
270,291,873 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | Cc1cc(N)nn1C | CCOC(=O)c1cccnc1Nc1nc(Nc2cc(C)n(C)n2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | BRD4 | 0 |
222,646,138 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | NCC1(CO)CC=CC1 | Cc1ccc(Nc2nc(NCC3(CO)CC=CC3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)c(Cl)n1 | HSA | 0 |
176,405,515 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2cc(F)ccc2C(=O)N[Dy])nc(Nc2cccnc2Cl)n1)Cn1cccn1 | HSA | 0 |
29,074,083 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Cl.Cl.NCc1nc2cnccc2s1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2nc3cnccc3s2)nc(NCC23CCCC(CO2)C3)n1 | BRD4 | 0 |
5,119,436 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(=O)NC1CCCC1 | Cl.NCCC(=O)NCc1ccccc1 | C#CC[C@H](Nc1nc(NCCC(=O)NCc2ccccc2)nc(NCCC(=O)NC2CCCC2)n1)C(=O)N[Dy] | sEH | 0 |
193,335,328 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1cc(Br)ccn1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3cc(Br)ccn3)n2)c(OC(F)(F)F)c1 | HSA | 0 |
196,085,223 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3nccc4cccnc34)n2)cn1 | BRD4 | 0 |
180,194,521 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | NCCc1ccncc1F | Cc1nc(CNc2nc(NCCc3ccncc3F)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)ccc1C(C)O | HSA | 0 |
215,515,812 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4ccc(-n5cccc5)cc4)nc(Nc4cccc([N+](=O)[O-])c4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
126,522,140 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CN)CC1=O | Nc1ncnc(=O)[nH]1 | CN1CC(CNc2nc(Nc3ncnc(=O)[nH]3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)CC1=O | sEH | 0 |
174,765,182 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | Cl.NCC1OCCc2ccsc21 | Cc1nncn1CCCNc1nc(NCC2OCCc3ccsc32)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
181,787,253 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | NCC1CCC2CC2C1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCC2CCC3CC3C2)nc(Nc2ccc(O)cn2)n1 | BRD4 | 0 |
187,831,693 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | CC(C)(C)c1cc(N)n[nH]1 | Cc1nccn1-c1ncccc1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1 | HSA | 0 |
166,026,695 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Nc1cncnc1 | Cc1cnc(Nc2nc(Nc3cncnc3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)s1 | sEH | 0 |
154,819,430 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1ncc(F)cn1 | CCOC(CNc1nc(Nc2ncc(F)cn2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
93,410,314 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Nc1nccnc1Cl | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2nccnc2Cl)n1 | HSA | 0 |
283,209,266 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CS(=O)CC(O)CN.Cl | CS(=O)CC(O)CNc1nc(Nc2nc(-c3cccnc3)cs2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
242,094,676 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | COc1c(N)cccc1F | Cl.NCC(F)(F)C(N)=O | COc1c(F)cccc1Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)n1 | HSA | 0 |
136,986,354 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NCc2cc(F)cc(F)c2)n1 | BRD4 | 0 |
251,809,663 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Nc1ccc2c(c1)OCO2 | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2ccc3c(c2)OCO3)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | HSA | 0 |
134,655,315 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(NCc2cnc3n2CCOC3)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
204,059,206 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCc4ccc(SC)o4)nc(Nc4ccc([N+](=O)[O-])c(C(=O)N[Dy])c4)n3)ccc2n1 | HSA | 0 |
237,242,084 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCc1cccnc1 | Nc1ccc(-c2cnco2)cc1 | O=C(CC(Nc1nc(NCc2cccnc2)nc(Nc2ccc(-c3cnco3)cc2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
262,851,138 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Cc1cc(N)ncc1[N+](=O)[O-] | COc1cnc(Nc2nc(Nc3cc(C)c([N+](=O)[O-])cn3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)nc1 | BRD4 | 0 |
218,271,074 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | NCc1cc(C(F)F)on1 | Cc1cc(Nc2nc(NCc3cc(C(F)F)on3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)ncc1Cl | sEH | 0 |
112,439,079 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)nn1 | BRD4 | 0 |
144,876,437 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | CC1CCCC(CN)O1 | CC1CCCC(CNc2nc(Nc3ncccc3CO)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)O1 | sEH | 0 |
4,820,095 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC(=O)Nc1nccs1 | NCC1CS(=O)(=O)c2ccccc21 | C#CC[C@H](Nc1nc(NCC(=O)Nc2nccs2)nc(NCC2CS(=O)(=O)c3ccccc32)n1)C(=O)N[Dy] | HSA | 0 |
191,392,075 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCC3(CO)CC4C=CC3C4)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)[nH]1 | HSA | 0 |
86,517,707 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCc3cncn3C)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)CC1=O | sEH | 0 |
165,528,231 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | NCc1ccsc1Br | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3ccsc3Br)nc(Nc3cnc(Cl)cc3Cl)n2)c1 | BRD4 | 0 |
5,362,203 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccnc1[N+](=O)[O-] | Cc1cc(N)ccc1O | C#CC[C@H](Nc1nc(Nc2ccc(O)c(C)c2)nc(Nc2cccnc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 0 |
287,099,243 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)c1 | sEH | 0 |
145,007,131 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Nc1ccc2cn[nH]c2c1 | CCOC(=O)c1cncnc1Nc1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | HSA | 0 |
268,631,876 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1)N[Dy] | sEH | 0 |
222,165,142 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(Nc3cnccc3C(=O)N[Dy])nc(Nc3cccnc3Cl)n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 0 |
38,239,321 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | NCC1(CO)CC=CC1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2(CO)CC=CC2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | HSA | 0 |
56,488,139 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(N2CCCC2=O)cc1 | Nc1ccc(N2CCOCC2=O)cc1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)cc1 | sEH | 0 |
80,009,639 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Nc1nc2ccccc2s1 | O=C(NCCNc1nc(Nc2nc3ccccc3s2)nc(NC2(C(=O)N[Dy])CCOCC2)n1)c1cnccn1 | sEH | 0 |
237,896,995 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cc1ccc(N)c(Cl)n1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2ccc(C)nc2Cl)n1 | HSA | 0 |
173,916,780 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cn1ccnc1Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
275,314,597 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCCC1SCCS1 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(NCCC3SCCS3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)ccc1C | HSA | 0 |
185,048,541 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(Nc3cc(C4CC4)[nH]n3)n2)cc1Cl | BRD4 | 0 |
58,384,496 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1cc(F)c(Cl)cc1F | Cl.NCc1cc(Br)no1 | Cc1ccc(Nc2nc(NCc3cc(Br)no3)nc(NCc3cc(F)c(Cl)cc3F)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
194,973,175 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(Nc4ccc(C(=O)N[Dy])cn4)nc(Nc4nc(Cl)ncc4Cl)n3)cc(C(F)(F)F)c2)cn1 | HSA | 0 |
137,599,722 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | N#Cc1ccccc1N | Cc1c(Br)cncc1CNc1nc(Nc2ccccc2C#N)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
130,804,061 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1nnn[nH]1 | CC1(C)CCOC1CCNc1nc(Nc2nnn[nH]2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
154,646,488 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1)c1ccsc1 | HSA | 0 |
4,494,416 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)C(=O)C1CCC(CN)O1.Cl | COc1ncc(N)cc1C(F)(F)F | C#CC[C@H](Nc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(Nc2cnc(OC)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | sEH | 0 |
145,662,235 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | CC1CCCC(CN)O1 | CC1CCCC(CNc2nc(NCCC3OCCc4ccccc43)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)O1 | HSA | 0 |
131,352,232 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCCOCC(F)F)nc(N[C@H]4CC[C@@H](C(=O)N[Dy])C4)n3)CCCO2)cn1 | HSA | 0 |
156,780,173 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)nc(Nc2cc(Br)cn3ccnc23)n1 | sEH | 0 |
172,593,297 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1cccc(F)n1 | Cn1cncc1CNc1nc(Nc2cccc(F)n2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
254,634,808 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cl.Cl.NCCN1CCS(=O)CC1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCCN2CCS(=O)CC2)nc(NC[C@@H]2CCC(=O)N2)n1)N[Dy] | HSA | 0 |
83,214,918 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cc1cnc(CCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(C#C[Si](C)(C)C)nc3)n2)s1 | BRD4 | 0 |
123,973,589 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | sEH | 0 |
21,511,916 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(C(F)(F)F)n1 | Nc1ncnc(=O)[nH]1 | CCCCC(Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(Nc2ncnc(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
237,382,522 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2c(c1)oc1ccccc12 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(CC(Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2ccc3c(c2)oc2ccccc23)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
180,242,744 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCCc4nc5c(s4)COCC5)nc(Nc4ccc(Br)c(C(=O)N[Dy])c4)n3)CCCO2)cn1 | sEH | 0 |
216,984,720 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cc1cc(N)nnc1Cl | COC(=O)c1cc(Nc2nc(Nc3cc(C)c(Cl)nn3)nc(Nc3cccnc3C(=O)N[Dy])n2)ccc1C | BRD4 | 0 |
241,153,873 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Nc1ccc2nccn2c1 | Cc1cc(O)ccc1Nc1nc(Nc2ccc3nccn3c2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
8,409,490 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC[C@@H]1COC[C@H]1O | COC(=O)c1ccc(N)cc1O | C=CCC[C@@H](Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2ccc(C(=O)OC)c(O)c2)n1)C(=O)N[Dy] | HSA | 0 |
17,235,868 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(F)c1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC(C)(C)OCC(Nc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(Nc2ccc(Cl)c(F)c2)n1)C(=O)N[Dy] | HSA | 0 |
273,846,561 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1ccc(F)c(N)c1 | Cl.Cn1cc(CN)c(Br)n1 | Cc1ccc(F)c(Nc2nc(NCc3cn(C)nc3Br)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c1 | BRD4 | 0 |
129,668,864 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(C(C)(C)C#N)cc4)nc(N[C@H]4CCC[C@@H]4C(=O)N[Dy])n3)cc12 | sEH | 0 |
135,379,861 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cnc(OC)cn2)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1 | HSA | 0 |
214,940,433 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1nc(Cl)c2cc[nH]c2n1 | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3nc(Cl)c4cc[nH]c4n3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
53,103,625 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | HSA | 0 |
241,430,621 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(COC[C@H]1CCCN1c1nc(NCc2cocn2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1)N[Dy] | sEH | 0 |
79,754,587 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Cc1nc(Cl)c(N)c(Cl)n1 | COCCNC(=O)CNc1nc(Nc2c(Cl)nc(C)nc2Cl)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | HSA | 0 |
220,164,897 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cl.Nc1ccc(O)cc1Cl | CCC#CCNc1nc(Nc2cncc(C(=O)N[Dy])n2)nc(Nc2ccc(O)cc2Cl)n1 | BRD4 | 0 |
81,329,094 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | NCc1ccc(C(=O)N2CCCC2)cc1 | N#Cc1ccc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)cc1 | BRD4 | 0 |
117,792,037 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Nc1nc(Br)cn2ccnc12 | CN(C)C1(CNc2nc(Nc3nc(Br)cn4ccnc34)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)CCSC1 | HSA | 0 |
80,115,499 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])C1(Nc2nc(NCC=C(Cl)Cl)nc(Nc3cccc(OCc4ccccc4)c3)n2)CCOCC1 | HSA | 0 |
34,045,507 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1ccc(O)c(N)c1 | CSSCCN.Cl | COc1ccc(O)c(Nc2nc(NCCSSC)nc(Nc3cc(OC)ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
266,065,568 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(Nc3ccc(Br)cc3OC)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)c1 | sEH | 0 |
6,009,839 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC(CC(N)=O)CO1 | Cl.Cl.NCc1ccc2ccccc2n1 | C=CCC(CC=C)(Nc1nc(NCc2ccc3ccccc3n2)nc(NCC2CC(CC(N)=O)CO2)n1)C(=O)N[Dy] | sEH | 0 |
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