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 |
|---|---|---|---|---|---|---|
121,484,975 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)C1=NOC(CNc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)C1 | sEH | 0 |
244,260,787 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Nc1cccc(OCc2ccccc2)c1 | COCCNC(=O)CNc1nc(Nc2cccc(OCc3ccccc3)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 0 |
28,771,492 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCC1(Cc2ccccc2)CC1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCCc2nnc(C)s2)nc(NCC2(Cc3ccccc3)CC2)n1 | HSA | 0 |
154,630,810 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3cnc(Cl)c(Cl)c3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)s1 | HSA | 0 |
293,140,264 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Cl.Cl.NCC(=O)Nc1nccs1 | CC1(C)CCOC1CCNc1nc(NCC(=O)Nc2nccs2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
44,765,640 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Cl.NCCNC(=O)c1ccccc1F | CCN1C(=O)C[C@H](CNc2nc(NCCNC(=O)c3ccccc3F)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)[C@H]1c1ccncc1 | BRD4 | 0 |
211,313,574 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)nc(Nc3nc(Cl)ccc3Cl)n2)c(C)o1 | BRD4 | 0 |
112,047,748 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)on2)c1 | HSA | 0 |
266,819,261 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1)N[Dy] | sEH | 0 |
143,295,233 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | sEH | 0 |
211,262,087 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | NCC(c1cccc(F)c1)N1CCOCC1 | O=C1CCC(N2Cc3c(Nc4nc(NCC(c5cccc(F)c5)N5CCOCC5)nc(Nc5cccc(C(=O)N[Dy])c5C(=O)O)n4)cccc3C2=O)C(=O)N1 | sEH | 0 |
130,773,921 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)(CCC#N)CNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
262,940,108 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | CC1CN(c2cc(CN)ccn2)CCO1 | Cc1cc(O)cc(C)c1Nc1nc(NCc2ccnc(N3CCOC(C)C3)c2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 0 |
20,601,230 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | COc1cncc(N)c1 | CCC(C)C(Nc1nc(Nc2cncc(OC)c2)nc(Nc2cccc3cnccc23)n1)C(=O)N[Dy] | sEH | 0 |
174,921,928 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CC(O)CCN | CC(O)CCNc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | HSA | 0 |
237,766,098 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1ccc(CN)cc1C#N.Cl | NCCc1ncc(Br)s1 | COc1ccc(CNc2nc(NCCc3ncc(Br)s3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)cc1C#N | BRD4 | 0 |
289,179,719 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCC2CCNC(=O)C2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
287,688,608 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCCC(C)O)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
15,952,841 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | N#Cc1cc(F)ccc1N | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(F)cc2C#N)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
196,617,980 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cn1nccc1CN | Cn1nccc1CNc1nc(NCc2cnsc2)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1 | sEH | 0 |
226,135,105 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1ncco1 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCCNC(=O)c4ccn[nH]4)nc(Nc4ncco4)n3)nc2c1 | HSA | 0 |
201,258,897 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCc3c(Br)cncc3Br)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)cn1 | BRD4 | 0 |
124,866,152 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)c1ccc(F)cc1 | sEH | 0 |
1,055,745 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | CC(CN)Cn1cccn1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(C)Cn2cccn2)nc(Nc2ncc(Cl)cc2F)n1 | BRD4 | 0 |
140,061,320 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | Cl.NCC(F)(F)C(N)=O | NC(=O)C(F)(F)CNc1nc(NCCNC(=O)c2ccccc2F)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | sEH | 0 |
66,068,223 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | N#Cc1c(N)cccc1F | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cccc(F)c2C#N)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
147,589,282 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCc3nc4cnccc4s3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
81,318,328 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cl.NCC1C=CCC1 | N#Cc1c(F)cccc1Nc1nc(NCC2C=CCC2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | HSA | 0 |
238,267,565 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCCC(O)C1CCCC1 | Nc1nc2ccc(Cl)cc2s1 | O=C(CC1(CNc2nc(NCCC(O)C3CCCC3)nc(Nc3nc4ccc(Cl)cc4s3)n2)CCCCC1)N[Dy] | sEH | 0 |
201,436,897 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3ccc4nccnc4c3)n2)c1F | HSA | 0 |
173,480,138 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | NCc1cccc(N2CCOCC2)c1 | COc1cc2c(cc1CNc1nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n1)OCO2 | sEH | 0 |
234,181,370 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1nc(-c2ccccc2Cl)cs1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(N3CCC(C(=O)N[Dy])C3)n2)nc1C(C)C | sEH | 0 |
272,792,666 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cc1cc(Cl)ncc1N | Cc1cnc(Nc2nc(Nc3cnc(Cl)cc3C)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)cn1 | sEH | 0 |
107,402,502 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
120,469,739 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NC[C@@H]2CCCO2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | sEH | 0 |
10,108,257 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ncccc1N | Nc1nc2ccccc2[nH]1 | C=CC[C@H](Nc1nc(Nc2nc3ccccc3[nH]2)nc(Nc2cccnc2OC)n1)C(=O)N[Dy] | BRD4 | 0 |
107,163,568 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(Nc3cccc4ccc(C)nc34)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)cc1Cl | HSA | 0 |
93,349,119 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Nc1ccc(-c2cnco2)cc1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC23CCCC(CO2)C3)nc(Nc2ccc(-c3cnco3)cc2)n1 | BRD4 | 0 |
226,989,031 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | CS(=O)(=O)Nc1cccc(N)c1 | Cc1cc(Nc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)on1 | HSA | 0 |
233,363,226 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COC1(CN)CCOC1.Cl | NCC1(C2CC2)CCCO1 | COC1(CNc2nc(NCC3(C4CC4)CCCO3)nc(N3CCC(C(=O)N[Dy])C3)n2)CCOC1 | BRD4 | 0 |
118,875,384 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | COC(=O)c1scc(C)c1N | CCSC1CCC1(O)CNc1nc(Nc2c(C)csc2C(=O)OC)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
34,324,636 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC1(F)CCOC1 | CN(C)C(CN)c1ccco1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(c3ccco3)N(C)C)nc(NCC3(F)CCOC3)n2)c1 | HSA | 0 |
196,483,308 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cc(C)n(C)n3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
117,993,665 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Nc1ccc2c(c1)CC(=O)N2 | Cc1cc(=O)oc2cc(Nc3nc(Nc4ccc5c(c4)CC(=O)N5)nc(N[C@H](Cc4cc(F)cc(F)c4)C(=O)N[Dy])n3)ccc12 | sEH | 0 |
195,561,029 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1nccc(-c2cccnc2)n1 | O=C(CNc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2nccc(-c3cccnc3)n2)n1)NC1CCC1 | sEH | 0 |
155,253,391 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NCC2(F)CCCCC2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1)c1ccccc1F | HSA | 0 |
275,561,962 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cnc(Br)cn1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2cnc(Br)cn2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | HSA | 0 |
9,969,970 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | Cl.NCc1cccc2cc[nH]c12 | C=CC[C@H](Nc1nc(NCCOCC(=O)NC)nc(NCc2cccc3cc[nH]c23)n1)C(=O)N[Dy] | HSA | 0 |
6,896,605 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)cc(F)c1 | Cc1cccc(CCCN)n1 | C=CCC(Nc1nc(NCCCc2cccc(C)n2)nc(Nc2cc(C)cc(F)c2)n1)C(=O)N[Dy] | HSA | 0 |
243,029,245 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1ccc(N2CCOCC2)cn1 | CC1=CCN(CCNc2nc(Nc3ccc(N4CCOCC4)cn3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)CC1 | HSA | 0 |
212,104,203 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cl.NCCOCC(F)F | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCCOCC(F)F)nc(NCC2(O)CCSC2)n1 | BRD4 | 0 |
82,440,747 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(CO)CC=CC3)n2)CC1=O | BRD4 | 0 |
143,433,466 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | N#Cc1ccnc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)c1 | HSA | 0 |
110,038,013 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | CS(=O)(=O)c1cccc(N)c1 | C=C(C)COCCNc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
212,841,017 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | Cn1ncc2cc(N)ccc21 | Cc1ccc(F)c(Nc2nc(Nc3ccc4c(cnn4C)c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
99,688,592 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCC2(F)CCCCC2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | sEH | 0 |
1,867,273 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC2CCC1C2 | Nc1cc[nH]c(=O)n1 | C#CC[C@@H](Nc1nc(NCCN2CC3CCC2C3)nc(Nc2cc[nH]c(=O)n2)n1)C(=O)N[Dy] | HSA | 0 |
76,670,739 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCCc3nc4c(C)cccc4o3)nc(NC3(C(=O)N[Dy])CCC3)n2)n1 | BRD4 | 0 |
187,552,173 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CS(=O)(=O)c1ccc(N)cc1 | CN1CCO[C@@H](CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(S(C)(=O)=O)cc3)n2)[C@@H]1c1cnn(C)c1 | BRD4 | 0 |
250,564,594 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3nccnc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cc(=O)n(C)c1=O | HSA | 0 |
177,371,315 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3cc(I)ccc3C(=O)N[Dy])nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)N2CCOCC2)cc1OC | sEH | 0 |
64,400,512 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCON(C)C(=O)CN.Cl | Cl.Cl.NCc1cn[nH]c1 | CCON(C)C(=O)CNc1nc(NCc2cn[nH]c2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
272,050,472 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Nc1cccc2ncccc12 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCCCN2CCCC2)nc(Nc2cccc3ncccc23)n1)N[Dy] | sEH | 0 |
116,574,191 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | CN(CC(F)(F)F)C(=O)CN.Cl | C=C(Cl)CNc1nc(NCC(=O)N(C)CC(F)(F)F)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
134,506,588 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCc2cn[nH]c2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
214,717,586 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Nc1cccc(F)n1 | CC1CN(c2cc(CNc3nc(Nc4cccc(F)n4)nc(Nc4cccc([N+](=O)[O-])c4C(=O)N[Dy])n3)ccn2)CCO1 | sEH | 0 |
178,357,187 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCCCCN2CCCC2)nc(NCC2CCOC3(CCOCC3)C2)n1 | sEH | 0 |
234,183,726 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1nc(-c2cccnc2)cs1 | NC1COC1 | O=C(N[Dy])C1CCN(c2nc(Nc3nc(-c4cccnc4)cs3)nc(NC3COC3)n2)C1 | BRD4 | 0 |
37,675,374 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NC[C@@H]1CCCO1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | COc1ccc([C@H](Nc2nc(NC[C@@H]3CCCO3)nc(NCC3(OCCO)CCS(=O)(=O)C3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
213,425,649 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])c1c(F)cccc1Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2ccc3ncoc3c2)n1 | BRD4 | 0 |
250,171,173 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | NCc1ccc(CN2CCCC2=O)cc1 | Cn1cc(-c2ccccc2CNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cn1 | BRD4 | 0 |
120,734,762 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(Nc2ccc(Cl)nc2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)NC1CCC1 | sEH | 0 |
280,711,461 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Nc1nncs1 | N#Cc1ccnc(Nc2nc(Nc3nncs3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
245,895,426 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cl.NCc1cocn1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCC2OCCc3ccccc32)nc(NCc2cocn2)n1)N[Dy] | BRD4 | 0 |
1,524,188 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(Cl)ccc1N | Cc1cccc(CCCN)n1 | C#CC[C@@H](Nc1nc(NCCCc2cccc(C)n2)nc(Nc2ccc(Cl)nc2C)n1)C(=O)N[Dy] | sEH | 0 |
92,153,296 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)c1 | HSA | 0 |
124,318,738 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | CS(=O)CCCCN | CCOc1cc(Nc2nc(NCCCCS(C)=O)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ccn1 | HSA | 0 |
34,394,936 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)n2)c1 | sEH | 0 |
278,411,948 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCCN1C(=O)CCC1=O | Nc1ccc2c(c1)OCO2 | O=C(Cc1ccc(Nc2nc(NCCCN3C(=O)CCC3=O)nc(Nc3ccc4c(c3)OCO4)n2)cc1)N[Dy] | sEH | 0 |
106,253,481 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1cnc(Br)cn1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2cnc(Br)cn2)n1 | BRD4 | 0 |
221,185,280 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.NCCNC(N)=O | CC(=O)Nc1cccc(Nc2nc(NCCNC(N)=O)nc(Nc3cnccc3C(=O)N[Dy])n2)n1 | sEH | 0 |
95,774,315 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cccc3ncccc23)n1 | sEH | 0 |
13,657,373 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CC1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCC2CC2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
23,796,623 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1nc2ccc(Cl)cc2o1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2ccc(F)nc2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | sEH | 0 |
243,035,001 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | NCC1CC2(CC2)CO1 | CC1CN(c2cc(CNc3nc(NCC4CC5(CC5)CO4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)ccn2)CCO1 | BRD4 | 0 |
95,531,287 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 | HSA | 0 |
123,660,566 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(Nc2nccc(-c3cccnc3)n2)n1 | sEH | 0 |
250,278,220 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1cccc(F)n1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(Nc2cccc(F)n2)n1)N[Dy] | HSA | 0 |
220,528,020 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)cc1Br | BRD4 | 0 |
93,168,700 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCC3CCCC4(CCC4)C3O)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c(C)c1Cl | HSA | 0 |
113,906,796 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCCN3CCCS3(=O)=O)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c(=O)[nH]1 | BRD4 | 0 |
160,076,680 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2cnc(Br)cn2)n1 | HSA | 0 |
235,177,629 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])C1CN(c2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3nccc(-c4cccnc4)n3)n2)C1 | BRD4 | 0 |
90,668,474 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | Cl.NCCOC1CCS(=O)(=O)C1 | COc1cc(Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)cc(OC)c1 | sEH | 0 |
118,372,653 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Nc1cnc(Cl)cn1 | N#Cc1ccnc(Nc2nc(Nc3cnc(Cl)cn3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
179,882,231 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | NCc1ccccc1N1CCOCC1 | CCOCCCNc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | sEH | 0 |
260,601,708 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COCC1(CN)CCCCC1 | NCc1ccsc1 | COCC1(CNc2nc(NCc3ccsc3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)CCCCC1 | BRD4 | 0 |
34,786,144 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccncn1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccncn3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)c1 | HSA | 0 |
255,568,599 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NC[C@@H]1CCCO1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NC[C@@H]4CCCO4)nc(N[C@H](CC(=O)N[Dy])c4ccc(Br)cc4)n3)sc2c1 | BRD4 | 0 |
7,846,487 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCC1(CN)CCCCC1 | CCOC(=O)c1cncnc1N | C=CCC[C@@H](Nc1nc(NCC2(COC)CCCCC2)nc(Nc2ncncc2C(=O)OCC)n1)C(=O)N[Dy] | sEH | 0 |
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