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 |
|---|---|---|---|---|---|---|
30,249,458 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Nc1cccc(OCc2ccccc2)c1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2cccc(OCc3ccccc3)c2)n1 | sEH | 0 |
119,661,743 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(Nc2ccc(F)cn2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | sEH | 0 |
107,279,779 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCc3ncc[nH]3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)sc1C | HSA | 0 |
153,291,759 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Nc1ncc(Cl)cc1Cl | O=C(O)c1c(I)c(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3ncc(Cl)cc3Cl)n2)c(I)c(C(=O)N[Dy])c1I | BRD4 | 0 |
110,734,848 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3ccc(Cl)c(C#N)c3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)c(C)o1 | BRD4 | 0 |
164,844,851 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Nc1ccc(F)c(Cl)c1F | Cc1c(F)cccc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)nc(Nc2ccc(F)c(Cl)c2F)n1 | sEH | 0 |
2,937,718 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CN2CCN1CC2 | Cc1cccc(CCCN)n1 | C#CC[C@@](C)(Nc1nc(NCCCc2cccc(C)n2)nc(NCC2CN3CCN2CC3)n1)C(=O)N[Dy] | HSA | 0 |
131,230,697 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(NCc3ccc4ccccc4n3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)n1C | sEH | 0 |
135,988,118 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3ccc(Cl)cn3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)s1 | sEH | 0 |
248,315,443 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccnc(Cl)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c1 | HSA | 0 |
150,993,647 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCCCNC(=O)C2CCC2)nc(NCc2cccc3cc[nH]c23)n1 | sEH | 0 |
109,683,704 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCC4(O)CCSC4)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)sc2C1 | sEH | 0 |
213,841,007 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | COc1ncc(Nc2nc(NCc3cn([C@@H]4COC[C@H]4OC)nn3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)cn1 | sEH | 0 |
168,738,640 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCC(F)(F)C3CC3)nc(Nc3ccc4c(c3)COC4=O)n2)c1 | HSA | 0 |
40,090,696 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CC1(C)NC(=O)N(CCCN)C1=O.Cl | COc1cccc(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)c1C(=O)N[Dy] | HSA | 0 |
256,657,781 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.NC[C@@H]1CCCO1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NC[C@@H]3CCCO3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)O1 | sEH | 0 |
158,070,247 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CCN1C(=O)C[C@H](CNc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)[C@H]1c1ccncc1 | HSA | 0 |
119,931,290 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cc1ncccc1N | CCN(CCCNc1nc(Nc2cccnc2C)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)S(C)(=O)=O | sEH | 0 |
93,452,211 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCCOc1cccnc1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCOc2cccnc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 0 |
175,105,141 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cl.NCc1nnc2ncccn12 | O=C1CC[C@@H](CNc2nc(NCc3nnc4ncccn34)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)N1 | HSA | 0 |
273,370,538 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(Nc4cccnc4[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)c2n1 | sEH | 0 |
256,482,136 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.Cl.N=C(N)CCCN | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(NC(=N)CCCN)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | HSA | 0 |
295,012,018 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c(Cl)c1 | HSA | 0 |
215,452,590 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(NCc3ccccn3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
246,162,295 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | NCC1CSCCN1Cc1ccccc1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1)N[Dy] | HSA | 0 |
153,598,002 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2nccnc2Br)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | BRD4 | 0 |
282,972,828 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Nc1cc(CO)ccn1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCc2c[nH]c3ccccc23)nc(Nc2cc(CO)ccn2)n1 | BRD4 | 0 |
18,634,431 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ncccc1N | NCC1(C2CC2)CCCO1 | CCOC(=O)c1ncccc1Nc1nc(NCC2(C3CC3)CCCO2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 0 |
231,920,505 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(Nc3ncc(C(=O)N[Dy])s3)n2)c1 | BRD4 | 0 |
104,084,211 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(NCCC3CCCC3(F)F)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)cs1 | BRD4 | 0 |
231,014,927 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | Nc1cc[nH]c(=O)c1 | CC(C)NC(=O)NCCNc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | sEH | 0 |
169,171,777 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Nc1ncc(Cl)nc1Cl | CS(=O)(=O)CC1(CNc2nc(Nc3cc(Cl)ccc3C(=O)N[Dy])nc(Nc3ncc(Cl)nc3Cl)n2)CCOCC1 | HSA | 0 |
239,838,985 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | Br.Br.NCC1CCCN1c1cccnn1 | CN1CCN(Cc2ccccc2Nc2nc(NCC(=O)N[Dy])nc(NCC3CCCN3c3cccnn3)n2)CC1 | HSA | 0 |
72,198,682 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | CN1CC(CN)CC1=O | COc1cnc(Nc2nc(NCC3CC(=O)N(C)C3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)nc1 | HSA | 0 |
243,281,726 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | NCCC(=O)NCc1ccncc1 | Cc1c(Br)cccc1Nc1nc(NCCC(=O)NCc2ccncc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
212,153,996 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NC[C@]2(CO)COC[C@H]3CCCN32)n1 | sEH | 0 |
12,907,601 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCCC2=O)cc1 | Nc1cc(F)c(F)c(F)c1 | CC(C)(C)OC(=O)CC(Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2cc(F)c(F)c(F)c2)n1)C(=O)N[Dy] | sEH | 0 |
171,591,971 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)CCSC1 | sEH | 0 |
120,347,388 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(NCc2nc(-c3ccncc3)no2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
108,913,085 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2Nc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)CC1 | sEH | 0 |
273,574,914 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CCOCCCN | Cl.NCCCNC(=O)c1ccc(F)cc1 | CCOCCCNc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 0 |
163,511,118 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | NCc1ccsc1Br | CCC(CC)(CNc1nc(NCc2ccsc2Br)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)OC | BRD4 | 0 |
79,358,255 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc(F)cn2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
92,650,179 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NCC(C)N4CCC4)nc(N[C@@H](Cc4ccc(Br)cc4)C(=O)N[Dy])n3)ccc12 | BRD4 | 0 |
223,649,442 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCC3CCCC3NS(C)(=O)=O)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)c(Cl)n1 | BRD4 | 0 |
96,831,021 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(Nc3ccc4c(c3)OCCCO4)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
26,007,523 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc2c(c1)C(O)CCC2 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 0 |
229,672,724 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(-n4cccc4)cc3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
72,233,429 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Nc1ccc(Cl)nc1Cl | CSc1ccc(CNc2nc(Nc3ccc(Cl)nc3Cl)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)o1 | sEH | 0 |
5,358,467 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccnc1Cl | CC1CC(CN)C(C)O1 | C#CC[C@H](Nc1nc(NCC2CC(C)OC2C)nc(Nc2cccnc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
257,195,807 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC1CC(CN)C(C)O1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCC2CC(C)OC2C)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | sEH | 0 |
117,881,506 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | NCCOc1cccnc1 | COCc1ccc(Nc2nc(NCCOc3cccnc3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
50,523,804 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2nc(-c3ccccc3C)cs2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | BRD4 | 0 |
218,626,919 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1cccnc1Cl | O=C(N[Dy])c1cc(Nc2nc(NCC(O)COc3ccccc3Br)nc(Nc3cccnc3Cl)n2)ccn1 | sEH | 0 |
274,768,274 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COCCNC(=O)CN.Cl | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COCCNC(=O)CNc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | sEH | 0 |
166,988,385 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2cnc(OC)nc2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | BRD4 | 0 |
108,991,941 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCCC(C)S(C)=O)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
275,112,984 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCC1CCC2(CCC2)CO1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(C[C@H](Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 0 |
125,726,787 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | COC(=O)c1cc(F)c(F)cc1N | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2nccnc2C)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
103,550,377 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cn1cc(C(F)F)c(CN)n1 | CC(CNc1nc(NCc2nn(C)cc2C(F)F)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1)OC(C)(C)C | HSA | 0 |
290,404,784 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c1 | sEH | 0 |
47,533,964 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | CS(=O)CC(O)CN.Cl | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC(O)CS(C)=O)nc(Nc2ccc3c(ccn3C)c2)n1 | sEH | 0 |
8,998,700 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(N)n1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | C=CC[C@@H](Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2cccc(OC)n2)n1)C(=O)N[Dy] | sEH | 0 |
221,058,327 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])c1cncc(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3cccc(N4CCCC4)c3)n2)n1 | BRD4 | 0 |
19,125,866 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CC(C)(C)c1ccc(O)c(N)c1 | CC(OC(C)(C)C)C(Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2cc(C(C)(C)C)ccc2O)n1)C(=O)N[Dy] | sEH | 0 |
25,989,672 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc(O)cn1 | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(Nc3ccc(O)cn3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
254,836,244 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)s1 | sEH | 0 |
260,034,861 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCC1(O)CCSC1 | Cl.NCC1CCCOC1 | O=C(C[C@@H](Nc1nc(NCC2CCCOC2)nc(NCC2(O)CCSC2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | BRD4 | 0 |
68,165,319 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCNC(=O)c1ccno1 | Nc1cc(Cl)c(O)c(Cl)c1 | N#Cc1ccc(Nc2nc(NCCNC(=O)c3ccno3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
139,814,111 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cl.Cn1cc(CN)c(Br)n1 | Cc1cc(Nc2nc(NCc3cn(C)nc3Br)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)ccc1O | sEH | 0 |
57,851,175 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCCNC(=O)c1ccccc1F | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCCNC(=O)c2ccccc2F)nc(Nc2ccc(C)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
289,800,095 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Cl.NCCOC1CCS(=O)(=O)C1 | C#CCOc1ccc(CNc2nc(NCCOC3CCS(=O)(=O)C3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cc1 | sEH | 0 |
229,074,961 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)c1 | Nc1cn2nc(Cl)ccc2n1 | COc1ccnc(Nc2nc(Nc3cn4nc(Cl)ccc4n3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
31,929,360 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1c(N)cccc1F | Nc1cc(N2CCCC2)ccn1 | COc1cc(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(Nc3cccc(F)c3C)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
32,211,917 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCCOCC(F)F | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | COc1cc(Nc2nc(NCCOCC(F)F)nc(NCc3c(C)cc(C)[nH]c3=O)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
257,868,645 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NCC1CCC2CC2C1 | Nc1nc(=O)[nH]cc1Br | O=C(C[C@@H](Nc1nc(NCC2CCC3CC3C2)nc(Nc2nc(=O)[nH]cc2Br)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 0 |
67,150,633 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cn1ccnc1N | Nc1nc2c(s1)CCCC2 | Cn1ccnc1Nc1nc(Nc2nc3c(s2)CCCC3)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
74,015,898 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3cnc(Cl)cn3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)C(C)(C)O1 | BRD4 | 0 |
289,432,621 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1ccc2c(c1)C(=O)CCC2 | N#Cc1ncc(Nc2nc(Nc3ccc4c(c3)C(=O)CCC4)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
35,031,772 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COC(=O)c1cc(Cl)ccc1N | C=CCOCCCN | C=CCOCCCNc1nc(Nc2ccc(Cl)cc2C(=O)OC)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | HSA | 0 |
117,542,725 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2cccc(-n3cncn3)c2)n1 | HSA | 0 |
190,080,279 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | CCC(CC)(CN)OC | CCC(CC)(CNc1nc(NCc2cnsc2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1)OC | BRD4 | 0 |
5,240,472 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(-c2cnco2)cc1 | Nc1ccc2nccnc2c1Br | C#CC[C@H](Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2ccc3nccnc3c2Br)n1)C(=O)N[Dy] | BRD4 | 0 |
144,774,487 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | HSA | 0 |
196,453,109 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(C)c(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | sEH | 0 |
47,796,826 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1)OC | HSA | 0 |
38,419,520 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | NCC1CCN(c2ccncc2)CC1 | COc1cnc(CNc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
244,559,017 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(NCc3nccn3-c3ccccc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)C1=O | HSA | 0 |
214,332,196 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(Nc2cccc(I)c2C(=O)N[Dy])n1)C1CCOCC1 | HSA | 0 |
50,807,018 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCC(c4cncn4C)N4CCCC4)nc(Nc4ccc(C(=O)N[Dy])cc4C)n3)n2n1 | sEH | 0 |
27,386,657 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN1CCN(C(=O)CN)CC1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC(=O)N3CCN(C)CC3)nc(NCC3(OCCO)CCS(=O)(=O)C3)n2)c1 | sEH | 0 |
70,228,349 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cl.NCc1ccnc(C(N)=O)c1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccnc(C(N)=O)c3)nc(NCc3ccc[n+]([O-])c3)n2)c1 | sEH | 0 |
119,282,503 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3ccc(C#N)cn3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)s1 | HSA | 0 |
283,109,729 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1 | sEH | 0 |
18,316,756 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(-n2cncn2)cc1 | CC(C)(C#N)c1ccc(N)cc1 | CC(C)CC(Nc1nc(Nc2ccc(-n3cncn3)cc2)nc(Nc2ccc(C(C)(C)C#N)cc2)n1)C(=O)N[Dy] | HSA | 0 |
53,745,468 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1cc(N)ccc1Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(Cl)c(C)c2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | BRD4 | 0 |
148,474,772 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1nc2c(s1)COCC2 | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
254,534,532 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cn1ccc2cc(Nc3nc(Nc4ccc(N5CCCC5=O)cc4)nc(N[C@@H](CC(=O)N[Dy])Cc4cccs4)n3)ccc21 | BRD4 | 0 |
287,156,928 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)CC(C)O1 | BRD4 | 0 |
52,757,625 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NCC2(N3CCOCC3)CCOCC2)n1 | BRD4 | 0 |
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