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 |
|---|---|---|---|---|---|---|
200,363,014 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc(Cl)nc4C(=O)N[Dy])nc(Nc4cccc5c(=O)[nH][nH]c(=O)c45)n3)n2n1 | HSA | 0 |
21,609,051 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cc1CO | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CCCCC(Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2ccc(F)cc2CO)n1)C(=O)N[Dy] | BRD4 | 0 |
261,306,232 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1ccc(N2CCOCC2)cc1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)CC(C)O1 | HSA | 0 |
33,103,301 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cc1cnc(CCN)s1.Cl.Cl | NCCNC(=O)c1cccnc1 | COc1cc(Nc2nc(NCCNC(=O)c3cccnc3)nc(NCCc3ncc(C)s3)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
1,451,334 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)cc(F)c1 | NCC1CN2CCN1CC2 | C#CC[C@@H](Nc1nc(NCC2CN3CCN2CC3)nc(Nc2cc(C)cc(F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
146,401,854 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.NCC1CCOCC12CCCC2 | Cc1ccncc1Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
166,360,836 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCCC(O)C3CCCC3)nc(NCc3nnc4ncccn34)n2)c1 | BRD4 | 0 |
115,072,030 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC3(c4cnn(C)c4)CCCO3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)sc1Br | HSA | 0 |
137,219,487 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(Nc2nc3cccc(Br)n3n2)nc(Nc2nc(C3CC3)cs2)n1 | BRD4 | 0 |
149,547,877 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cc1cccc2sc(N)nc12 | COc1cncc(Nc2nc(Nc3nc4c(C)cccc4s3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)c1 | HSA | 0 |
155,706,095 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(Nc3cccnc3[N+](=O)[O-])nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | sEH | 0 |
223,731,138 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Nc1cc(Br)cn2ccnc12 | Cc1ccc(C#N)cc1Nc1nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)nc(Nc2cc(Br)cn3ccnc23)n1 | BRD4 | 0 |
221,070,297 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(Nc2cncc(C(=O)N[Dy])n2)nc(Nc2cccc3ncccc23)n1)Oc1ccc(Cl)cc1 | BRD4 | 0 |
267,633,274 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | NCCC(=O)NCc1ccncc1 | N#Cc1cccnc1Nc1nc(NCCC(=O)NCc2ccncc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 0 |
254,703,549 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | NCC1(CO)CC=CC1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCC2(CO)CC=CC2)nc(Nc2cc(Cl)ccn2)n1)N[Dy] | BRD4 | 0 |
177,407,948 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1ccc(O)cc1C(F)(F)F | O=C(N[Dy])c1ccc(I)cc1Nc1nc(Nc2ccc(F)cc2Cl)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | sEH | 0 |
195,046,627 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cl.Nc1cc(O)ccn1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3cc(O)ccn3)n2)c1 | HSA | 0 |
126,729,448 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3cnc(F)cc3C)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)nc1C | HSA | 0 |
277,271,587 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCC(F)(F)C(N)=O)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)c1C | HSA | 0 |
17,735,898 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)NC(=O)CCN.Cl | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(NCCC(=O)NS(C)(=O)=O)nc(NC(CC(C)C)C(=O)N[Dy])n2)N2CCOCC2)cc1OC | BRD4 | 0 |
22,656,969 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1ncnc(=O)[nH]1 | CCOc1cc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
4,064,257 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Nc1ccc(F)c(C(F)(F)F)c1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | HSA | 0 |
252,294,035 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | NCC1CCCn2ccnc21 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCC2CCCn3ccnc32)n1)N[Dy] | sEH | 0 |
242,578,190 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | N#Cc1ncc(N)cc1C(F)(F)F | Cl.Cl.NCc1cc(Br)cc2cccnc12 | N#Cc1ncc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)cc1C(F)(F)F | sEH | 0 |
116,596,032 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | N#Cc1ccc(N)cc1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3ccc(C#N)cc3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
141,093,833 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Nc1cc(Cl)nc(Cl)n1 | O=C(N[Dy])c1cnn(-c2ccc(F)cc2)c1Nc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | sEH | 0 |
111,781,270 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cocn2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)C1CC1 | HSA | 0 |
256,296,366 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1ccc(N)cn1 | Nc1cccc(OCc2ccccc2)c1 | COc1ccc(Nc2nc(Nc3cccc(OCc4ccccc4)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cn1 | BRD4 | 0 |
154,418,519 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCc2cc(F)cc(F)c2)nc(NCc2cc(Br)cc3cccnc23)n1 | sEH | 0 |
184,514,950 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | NCc1cnn(Cc2ccccc2)c1 | Cc1ccc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)c(Cl)n1 | HSA | 0 |
3,428,284 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | Cc1nc(CCN)sc1C | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCc2nc(C)c(C)s2)nc(Nc2ccccc2CN2CCN(C)CC2)n1 | HSA | 0 |
225,366,031 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)[nH]n1 | HSA | 0 |
132,724,222 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCCC1CC2(CCC2)CO1 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)CC1 | HSA | 0 |
9,875,288 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)CCOC1CCN | Cn1cncc1C(CN)N1CCCC1 | C=CC[C@H](Nc1nc(NCCC2OCCC2(C)C)nc(NCC(c2cncn2C)N2CCCC2)n1)C(=O)N[Dy] | sEH | 0 |
267,833,913 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cl.NCC1CCOCC12CCCC2 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2ccc(F)cn2)n1)N[Dy] | BRD4 | 0 |
118,370,960 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(Nc3cc(C#N)ccn3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)CC1=O | sEH | 0 |
62,616,894 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1ccc(Cl)nc1Cl | Cn1cc(C[C@@H](Nc2nc(NCc3nc4cnccc4s3)nc(Nc3ccc(Cl)nc3Cl)n2)C(=O)N[Dy])c2ccccc21 | BRD4 | 0 |
14,195,498 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | sEH | 0 |
240,610,934 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(NCC(=O)N[Dy])nc(Nc3ccc(N4CCOCC4)cn3)n2)n1 | sEH | 0 |
18,441,613 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncc1Cl | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CC(C)CC(Nc1nc(Nc2ccncc2Cl)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | HSA | 0 |
9,288,451 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Nc1cc(Cl)nc(Cl)n1 | C=CC[C@@H](Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2cc(Cl)nc(Cl)n2)n1)C(=O)N[Dy] | HSA | 0 |
12,515,523 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1nnc(CN)c1C(F)F | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCc4nnn(C)c4C(F)F)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n3)sc2C1 | BRD4 | 0 |
99,862,753 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NC4COC4)nc(N[C@@H](Cc4ccc(F)cc4F)C(=O)N[Dy])n3)sc2C1 | HSA | 0 |
207,216,920 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Nc1n[nH]c2cc(F)ccc12 | COC1(CNc2nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)nc(Nc3n[nH]c4cc(F)ccc34)n2)CCC1 | sEH | 0 |
164,900,773 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Cc1[nH][nH]c(=O)c1CCN | Cc1ccc(Nc2nc(NCCc3c(C)[nH][nH]c3=O)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c(Cl)n1 | HSA | 0 |
146,448,008 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2nccc(=O)[nH]2)n1 | sEH | 0 |
1,675,646 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC=C(Cl)Cl | Nc1cnc(Cl)nc1 | C#CC[C@@H](Nc1nc(NCC=C(Cl)Cl)nc(Nc2cnc(Cl)nc2)n1)C(=O)N[Dy] | sEH | 0 |
16,809,469 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1ncnc2c1ncn2C1CCCCO1 | CC(C)(C)OCC(Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1)C(=O)N[Dy] | HSA | 0 |
101,294,595 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(Nc3nccc(Cl)n3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
15,664,531 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1cc[nH]c(=O)n1 | Cc1cccnc1NC(=O)CCNc1nc(Nc2cc[nH]c(=O)n2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
245,613,342 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NCCn2cnc3ccsc3c2=O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
253,840,954 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(Nc2nncs2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1)C1CCOCC1 | HSA | 0 |
29,082,891 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)cc1C | BRD4 | 0 |
256,795,695 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCCC1SCCS1 | Nc1ncc(Cl)c(Cl)n1 | O=C(C[C@@H](Nc1nc(NCCC2SCCS2)nc(Nc2ncc(Cl)c(Cl)n2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 0 |
106,709,955 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1ccc(F)cc1Cl | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2ccc(F)cc2Cl)n1 | BRD4 | 0 |
31,808,832 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | COC1(CN)CCOC1.Cl | Cc1cc(CN)c(C)o1 | COc1cc(Nc2nc(NCc3cc(C)oc3C)nc(NCC3(OC)CCOC3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
129,506,033 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | NCCc1ncc(Br)s1 | O=C1Cc2cc(Nc3nc(NCCc4ncc(Br)s4)nc(N[C@H]4C=C[C@@H](C(=O)N[Dy])C4)n3)ccc2N1 | sEH | 0 |
235,553,247 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cl.NCc1nc2cc(F)ccc2o1 | COCc1ccc(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
72,803,284 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2ccc(Cl)cc2F)n1 | HSA | 0 |
128,431,724 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2ccc3cn[nH]c3c2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
147,210,777 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(NCC3(N(C)C)CCSC3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)CCSC1 | BRD4 | 0 |
252,280,909 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1)N[Dy] | HSA | 0 |
44,178,137 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCOc1cccc(F)c1 | Cl.NCC1CC12CCOCC2 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCCOc2cccc(F)c2)nc(NCC2CC23CCOCC3)n1)C(=O)N[Dy] | sEH | 0 |
145,031,408 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C(=O)C1CCC(CN)O1.Cl | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | sEH | 0 |
212,414,625 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(Nc2cccc(Cl)c2C(=O)N[Dy])nc(Nc2ncc(Cl)cc2Cl)n1 | BRD4 | 0 |
168,978,629 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CCOC(=O)c1csc(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)n1 | sEH | 0 |
93,996,427 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cl.NCC(F)(F)CC1CC1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCC(F)(F)CC2CC2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | HSA | 0 |
117,181,139 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Nc1n[nH]c2ncccc12 | O=C(NCCNc1nc(Nc2n[nH]c3ncccc23)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1)c1ccno1 | sEH | 0 |
202,245,695 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | CC12CCC(CN)(C1)OC2.Cl | Cn1cncc1C(CNc1nc(NCC23CCC(C)(CO2)C3)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1)N1CCCC1 | sEH | 0 |
137,492,112 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Cl.Cl.NCc1ccc2ccccc2n1 | COCCNC(=O)CNc1nc(NCc2ccc3ccccc3n2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
136,516,011 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | NCc1ccnc(-n2cncn2)c1 | Cc1c(F)cccc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | BRD4 | 0 |
96,622,507 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | NCCC1CCOC1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCC2CCOC2)nc(NCC2CCC(F)(F)CC2)n1 | HSA | 0 |
185,334,064 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Cc1cc(N)cc(Cl)c1 | CCON(CC)C(=O)CNc1nc(Nc2cc(C)cc(Cl)c2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | HSA | 0 |
52,870,509 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NCC3CCOCC34CCCC4)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)cc1Cl | BRD4 | 0 |
224,515,691 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | NCC(O)COc1cccc(Cl)c1Cl | CC1CCCC(CNc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)O1 | sEH | 0 |
114,437,468 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | NCc1cccnc1OC(F)F | CC(CCNc1nc(NCc2cccnc2OC(F)F)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1)S(C)=O | sEH | 0 |
165,914,604 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Nc1cnc(Cl)nc1 | CS(=O)CC(O)CNc1nc(Nc2cnc(Cl)nc2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | BRD4 | 0 |
141,674,741 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | NCc1nc2c(s1)CCCCC2 | CC(C)NC(=O)NCCNc1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | sEH | 0 |
191,365,918 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n1 | HSA | 0 |
229,974,318 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | CCN(CCCNc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1)S(C)(=O)=O | BRD4 | 0 |
82,071,201 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(C)c2)n1 | BRD4 | 0 |
41,913,940 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1nc2cnccc2s1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCc3nc4cnccc4s3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
157,368,276 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2nc3c(s2)CCCC3)n1 | BRD4 | 0 |
83,202,214 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccccc4C)cs3)n2)ccc1O | HSA | 0 |
15,776,115 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.Cl.NCc1nnc2n1CCOCC2 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCc2nnc3n2CCOCC3)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1)c1ccco1 | BRD4 | 0 |
11,663,060 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1SCCS1 | CN1CCN(C(=O)CN)CC1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCCC3SCCS3)nc(NCC(=O)N3CCN(C)CC3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
5,612,535 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCCOCC(=O)NC)nc(NC(CC=C)(CC=C)C(=O)N[Dy])n1 | BRD4 | 0 |
166,806,909 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Nc1ccc([N+](=O)[O-])c(F)c1 | CCOCCCNc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | BRD4 | 0 |
192,206,943 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1nc2ccccc2[nH]1 | Cn1cncc1CNc1nc(Nc2nc3ccccc3[nH]2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 0 |
263,486,618 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
63,771,376 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1Cc2ccccc2NC1=O | Cl.NCC1C=CCC1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCC3C=CCC3)nc(NCC3Cc4ccccc4NC3=O)n2)cc1 | HSA | 0 |
105,054,647 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1cccc(N2CCCC2)c1 | O=C1CC(CNc2nc(Nc3cccc(N4CCCC4)c3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)CCN1 | sEH | 0 |
249,149,981 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCC4CCC(F)(F)CC4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(F)cc4)n3)sc2C1 | sEH | 0 |
212,765,153 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCC3(S(C)=O)CCC3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)sc1C | sEH | 0 |
283,543,255 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | COc1c(N)ncnc1Cl | COc1cccc(Nc2nc(Nc3ncnc(Cl)c3OC)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)c1F | HSA | 0 |
118,520,766 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Nc1cc[nH]n1 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2cc[nH]n2)n1 | BRD4 | 0 |
142,041,691 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1cc(F)c(F)cc1Br | Cc1ccnc(Cl)c1Nc1nc(Nc2cc(F)c(F)cc2Br)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | HSA | 0 |
272,209,051 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2=O)cc1 | Nc1ccc2nsnc2c1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2ccc3nsnc3c2)n1)N[Dy] | HSA | 0 |
49,047,973 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1ccc(O)cc1C(F)(F)F | CC(=O)SCCNc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
148,605,627 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cn1nnc(N)n1 | Cc1nccn1-c1ncccc1CNc1nc(Nc2nnn(C)n2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
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