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 |
|---|---|---|---|---|---|---|
44,568,515 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Nc1ccc(OC(F)F)cc1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2ccc(OC(F)F)cc2)nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1)C(=O)N[Dy] | sEH | 0 |
95,110,086 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(NCc3oc4ccc(F)cc4c3C)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 0 |
142,813,860 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Nc1ccc(CC2COC(=O)N2)cc1 | CCN(CCCNc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1)S(C)(=O)=O | BRD4 | 0 |
263,671,866 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cn1cc(-c2ccccc2CN)cn1 | CC(=O)c1ccc(Nc2nc(NCc3ccccc3-c3cnn(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1 | BRD4 | 0 |
27,929,224 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cn1ncc2cc(N)ccc21 | Nc1cc[nH]c(=O)c1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3ccc4c(cnn4C)c3)n2)c1 | HSA | 0 |
29,626,676 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)nc(NCC(F)(F)C2(OC)CCOCC2)n1 | sEH | 0 |
289,847,466 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cl.NCc1noc2ccc(F)cc12 | CC(C)Cn1cnc2c(Nc3nc(NCc4noc5ccc(F)cc45)nc(N4CC[C@@H]4C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 0 |
253,390,556 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(NC[C@@H]2CCCO2)n1)N[Dy] | sEH | 0 |
222,561,198 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cl.NC[C@@H]1CCCO1 | CS(=O)(=O)NC1CCCC1CNc1nc(NC[C@@H]2CCCO2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1 | BRD4 | 0 |
201,732,974 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Nc1nc2ccccc2o1 | COC(=O)c1cc(Nc2nc(Nc3nc4ccccc4o3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
146,667,908 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2ncns2)n1 | sEH | 0 |
124,361,993 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | C=CCSCCN | C=CCSCCNc1nc(Nc2ccc(C(=O)NC)c(F)c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 0 |
148,774,740 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cl.NCCn1cnnn1 | O=C(NCCNc1nc(NCCn2cnnn2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1)c1ccc(Cl)cc1 | BRD4 | 0 |
52,326,587 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1 | sEH | 0 |
3,029,011 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(C(F)(F)F)cnc1Cl | Cc1nc(Cl)c(N)c(Cl)n1 | C#CC[C@@](C)(Nc1nc(Nc2cc(C(F)(F)F)cnc2Cl)nc(Nc2c(Cl)nc(C)nc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
270,554,188 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccnc(C)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 0 |
61,510,385 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(NCc3ccc[n+]([O-])c3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)c1 | sEH | 0 |
35,828,974 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1ccc2cc(Br)ccc2c1 | NCc1ccc(C(=O)N2CCCC2)cc1 | COc1ccc(C[C@H](Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(Nc3ccc4cc(Br)ccc4c3)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
116,158,290 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4ncns4)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | BRD4 | 0 |
290,778,240 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
149,132,426 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
60,364,337 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1nccnc1N | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2cccc(C)c2C(=O)N[Dy])nc(Nc2nccnc2C)n1 | sEH | 0 |
160,361,295 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | COC(CNc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1)CC(N)=O | BRD4 | 0 |
77,247,674 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | NCC1CCC2CC2C1 | O=C(N[Dy])C1(Nc2nc(NCC3CCC4CC4C3)nc(Nc3cccc(N4CCCC4)c3)n2)CCC1 | sEH | 0 |
28,267,565 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cc1nnc(N)s1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(Nc3nnc(C)s3)n2)c1 | sEH | 0 |
128,342,935 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3ccc(-c4ccccc4)cn3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | HSA | 0 |
137,472,073 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Nc1cn[nH]c1 | COC(=O)c1scnc1Nc1nc(Nc2cn[nH]c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | HSA | 0 |
220,101,514 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Nc1ncco1 | CC(=O)c1cccc(Nc2nc(Nc3cncc(C(=O)N[Dy])n3)nc(Nc3ncco3)n2)c1 | HSA | 0 |
110,283,043 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Nc1cccc2[nH]ccc12 | COc1cc(Nc2nc(Nc3cccc4[nH]ccc34)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)ccn1 | HSA | 0 |
162,896,946 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1nc[nH]n1 | O=C(O)c1cc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3nc[nH]n3)n2)cc(C(=O)N[Dy])c1 | BRD4 | 0 |
6,224,246 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC2CCC1C2 | Nc1ncc(-c2ccccc2)s1 | C=CCC(CC=C)(Nc1nc(NCCN2CC3CCC2C3)nc(Nc2ncc(-c3ccccc3)s2)n1)C(=O)N[Dy] | sEH | 0 |
128,859,951 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(NCC3CCCC3NS(C)(=O)=O)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)CCOCC1 | BRD4 | 0 |
80,534,031 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(Nc3cccnc3[N+](=O)[O-])nc(NC3(C(=O)N[Dy])CCOCC3)n2)c1 | BRD4 | 0 |
147,450,573 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | Nc1cc(-c2ccccc2)[nH]n1 | Cc1cc(Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)ncn1 | BRD4 | 0 |
255,725,699 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | sEH | 0 |
131,854,020 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Nc1ccc2c(c1)OCO2 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3ccc4c(c3)OCO4)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | BRD4 | 0 |
126,936,899 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC12CCOCC2 | Cl.NCC1Cc2ccccc2NC1=O | O=C1Nc2ccccc2CC1CNc1nc(NCC2CC23CCOCC3)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | sEH | 0 |
177,766,906 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cs1 | NCc1cccnc1OC(F)F | COC(=O)c1cc(Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)cs1 | HSA | 0 |
103,811,356 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCC3(S(C)=O)CCC3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c(C)o1 | HSA | 0 |
254,518,808 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCc3nnc4ncccn34)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c(=O)[nH]1 | sEH | 0 |
266,914,017 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2nncs2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)N[Dy] | BRD4 | 0 |
200,258,818 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | HSA | 0 |
4,040,809 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | CCOC(=O)c1c(C)csc1N | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCCCN2CCCC2)nc(Nc2scc(C)c2C(=O)OCC)n1 | HSA | 0 |
213,719,916 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1nc(CN)sc1C | COC(=O)c1cc(Nc2nc(NCc3nc(C)c(C)s3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
143,473,749 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | NCC1CN2CCN1CC2 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(NCC3CN4CCN3CC4)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)n1C | BRD4 | 0 |
38,116,347 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nccnc1Br | Cc1cnc(N)s1 | COc1ccc([C@H](Nc2nc(Nc3ncc(C)s3)nc(Nc3nccnc3Br)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
214,383,703 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCC2CC23CCOCC3)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | HSA | 0 |
25,342,011 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1ccccc1OCCCCN | NCC1CCN(c2ccncc2)CC1 | COc1ccccc1OCCCCNc1nc(NCC2CCN(c3ccncc3)CC2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
36,164,729 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC1(C(F)(F)CN)CCOCC1.Cl | NCC1CCC(F)(F)CC1 | COc1ccc(Nc2nc(NCC3CCC(F)(F)CC3)nc(NCC(F)(F)C3(OC)CCOCC3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
15,975,717 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NC1=NC(=O)CS1 | NCc1ccncn1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3ccncn3)nc(NC3=NC(=O)CS3)n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 0 |
171,566,776 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Nc1ccc(OC(F)F)cc1 | O=C(N[Dy])c1cnc(Cl)cc1Nc1nc(NCc2nccc3[nH]ccc23)nc(Nc2ccc(OC(F)F)cc2)n1 | HSA | 0 |
93,076,582 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cl.NCC1CCCC1 | O=C(NCCNc1nc(NCC2CCCC2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1)c1cnccn1 | HSA | 0 |
111,159,994 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1nc2c(s1)COCC2 | CC(C)(C)c1ocnc1CNc1nc(Nc2nc3c(s2)COCC3)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 0 |
14,053,093 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc(F)n1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2cccc(F)n2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
115,559,932 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | CN1CCN(C(=O)CCN)CC1 | CC1CCCC(CNc2nc(NCCC(=O)N3CCN(C)CC3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)O1 | HSA | 0 |
173,216,708 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4cc(F)c(Br)cc4C(=O)N[Dy])nc(Nc4ncnc5c4ncn5C4CCCCO4)n3)cn2)CC1 | sEH | 0 |
259,856,554 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.NCC1CC2CC1C1CC21 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCC2CC3CC2C2CC32)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | HSA | 0 |
5,745,819 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1nc(Cl)ncc1N | CN1CCN(C(=O)CN)CC1 | C=CCC(CC=C)(Nc1nc(NCC(=O)N2CCN(C)CC2)nc(Nc2cnc(Cl)nc2OC)n1)C(=O)N[Dy] | BRD4 | 0 |
109,468,899 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cl.NCCNC(=O)c1ccn[nH]1 | Cn1c(CNc2nc(NCCNC(=O)c3ccn[nH]3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)n[nH]c1=O | BRD4 | 0 |
40,444,606 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | NCC1CN2CCN1CC2 | CCn1cc2cc(Nc3nc(NCC4CN5CCN4CC5)nc(Nc4c(C(=O)N[Dy])ccnc4OC)n3)ccc2n1 | HSA | 0 |
120,023,963 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cl.NCc1cc(C(F)(F)F)co1 | COC(=O)c1cccc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
291,278,187 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cl.NCC1CC2CC1C1CC21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCC4CC5CC4C4CC54)nc(N4CCOC[C@@H]4C(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
175,109,242 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1ccc(Cl)nc1 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(Nc2ccc(Cl)nc2)n1 | HSA | 0 |
5,593,719 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cl.Cl.NCc1cc(=O)nc[nH]1 | C=CCC(CC=C)(Nc1nc(NCc2ccc3c(c2)CC(=O)N3C)nc(NCc2cc(=O)nc[nH]2)n1)C(=O)N[Dy] | BRD4 | 0 |
112,410,005 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cl.NCCS(=O)(=O)C1CCOCC1 | COC(=O)c1occc1Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | sEH | 0 |
260,751,185 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1cc(N)n(C(C)C)n1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3cc(C)nn3C(C)C)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n1)OC(C)C2 | sEH | 0 |
229,178,900 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | NCc1cnn(Cc2ccccc2)c1 | Cc1ccc(F)c(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
159,547,169 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1ccc(N2CCOCC2=O)cc1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)c1 | sEH | 0 |
68,400,452 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)s1 | sEH | 0 |
184,682,762 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Nc1c2c(cc3c1CCC3)CCC2 | NC(=O)C1=NOC(CNc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)C1 | sEH | 0 |
101,972,413 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n(-c2ccccc2)n1 | HSA | 0 |
229,153,350 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1ncc(N)cc1Br | Cc1cc(Nc2nc(Nc3cnc(C)c(Br)c3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)ccc1O | BRD4 | 0 |
33,212,256 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cn1cc(CN)c(=O)[nH]c1=O | NCC1CSCCN1Cc1ccccc1 | COc1cc(Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(NCC3CSCCN3Cc3ccccc3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
146,251,194 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
221,113,084 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | NCc1ccncn1 | O=C(N[Dy])c1cncc(Nc2nc(NCc3ccncn3)nc(Nc3nc(-c4cccnc4)cs3)n2)n1 | HSA | 0 |
184,884,321 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCCC(O)C3CCCC3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)cc1C | BRD4 | 0 |
23,937,673 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1nccnc1Cl | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2ncc(F)cn2)nc(Nc2nccnc2Cl)n1 | HSA | 0 |
173,633,060 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3nc(-c4ccccc4C)cs3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
245,395,743 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | COC(CN)CC(N)=O.Cl | COc1ccc(Nc2nc(NCC(CC(N)=O)OC)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)cc1[N+](=O)[O-] | BRD4 | 0 |
159,869,244 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1cc(F)c(F)c(F)c1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3cc(F)c(F)c(F)c3)n2)c1 | BRD4 | 0 |
289,649,815 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(Nc2ccc(OC(F)F)cc2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
36,914,237 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2c(c1)OCCCO2 | COc1cc(CN)sn1.Cl.Cl | COc1ccc(Nc2nc(NCc3cc(OC)ns3)nc(Nc3ccc4c(c3)OCCCO4)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
115,539,704 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC(C)(F)F)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1=O | sEH | 0 |
277,344,640 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)[nH]1 | HSA | 0 |
75,532,738 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1ccc2c(c1)CCC2=O | Cc1cc(F)ncc1CNc1nc(Nc2ccc3c(c2)CCC3=O)nc(NC2(C(=O)N[Dy])CC2)n1 | HSA | 0 |
59,646,530 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Nc1ncc[nH]c1=O | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2ncc[nH]c2=O)n1 | sEH | 0 |
14,294,879 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CCSCCN.Cl | Cl.Cn1cc(CN)c(=O)[nH]c1=O | CCSCCNc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | sEH | 0 |
49,176,891 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(NCC(=O)N3CCN(C)CC3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
235,843,714 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1nc[nH]n1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCc2nc3cnccc3s2)nc(Nc2nc[nH]n2)n1 | HSA | 0 |
232,690,333 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | COc1cc(CN)c2ccccc2n1 | COc1cc(CNc2nc(NC[C@@H]3CCCO3)nc(N3CCCC3C(=O)N[Dy])n2)c2ccccc2n1 | HSA | 0 |
194,572,902 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)nc1C | BRD4 | 0 |
241,566,884 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | NCCCCN1CCCC1 | O=C(COC[C@H]1CCCN1c1nc(NCCCCN2CCCC2)nc(NCc2c(F)cccc2N2CCCC2)n1)N[Dy] | sEH | 0 |
2,741,741 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC(CC(N)=O)CO1 | CC(CN)Oc1ccc(Cl)cc1 | C#CC[C@@](C)(Nc1nc(NCC(C)Oc2ccc(Cl)cc2)nc(NCC2CC(CC(N)=O)CO2)n1)C(=O)N[Dy] | sEH | 0 |
969,382 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | COC(=O)c1nc(N)sc1Br | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2nc(C(=O)OC)c(Br)s2)n1 | HSA | 0 |
104,403,368 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cl.NCC=C(Cl)Cl | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCC=C(Cl)Cl)nc(Nc2ccc(F)c(Cl)c2F)n1 | sEH | 0 |
54,621,432 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | NCc1ccc(Oc2cccnc2)c(F)c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCC2CC(=O)N(C)C2)nc(NCc2ccc(Oc3cccnc3)c(F)c2)n1 | BRD4 | 0 |
26,857,718 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cccc(N)n1 | NCC1CSCCN1Cc1ccccc1 | COC(=O)CC(Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2cccc(C#N)n2)n1)C(=O)N[Dy] | sEH | 0 |
161,363,069 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | NCC1(CO)CC=CC1 | CCON(CC)C(=O)CNc1nc(NCC2(CO)CC=CC2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | sEH | 0 |
104,185,518 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | COC(CN)C1CCCOC1 | COC(CNc1nc(Nc2nccn2C)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1)C1CCCOC1 | BRD4 | 0 |
186,493,610 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | COC(=O)c1cnc(Nc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)cn1 | sEH | 0 |
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