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 |
|---|---|---|---|---|---|---|
190,505,192 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(Nc3ccc(O)cn3)n2)c(Cl)c1 | sEH | 0 |
167,765,482 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3nccnc3Cl)n2)c1 | HSA | 0 |
192,297,356 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | NCCc1ncc(Br)s1 | NC(=O)C(F)(F)CNc1nc(NCCc2ncc(Br)s2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | sEH | 0 |
141,506,316 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Nc1ccnc(Cl)n1 | O=C(N[Dy])c1cnn(-c2ccc(F)cc2)c1Nc1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2ccnc(Cl)n2)n1 | BRD4 | 0 |
250,107,153 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)o1 | BRD4 | 0 |
150,175,950 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.NCC1CCCC2(CCC2)C1O | O=C(N[Dy])c1cc(F)c(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)n2)c(F)c1 | BRD4 | 0 |
115,299,802 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2cc[nH]c(=O)n2)nc(Nc2ccc(F)cc2Cl)n1)c1ccsc1 | HSA | 0 |
34,650,428 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc2cccnc2c2ncccc12 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2cc(OC)ccc2C(=O)N[Dy])nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 0 |
14,146,963 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccnc1Br | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2nccnc2Br)nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1)C(=O)N[Dy] | HSA | 0 |
136,580,426 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3nc(C)ccc3[N+](=O)[O-])nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)c1 | sEH | 0 |
177,612,692 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(O)CCN | CC(O)CCNc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | sEH | 0 |
221,160,330 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2cncc(C(=O)N[Dy])n2)nc(Nc2nncs2)n1 | BRD4 | 0 |
186,705,530 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cc1sc(N)c(C#N)c1C | Cc1cccc(OCCCNc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3sc(C)c(C)c3C#N)n2)c1C | sEH | 0 |
193,804,739 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | NCc1ccon1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccon3)nc(Nc3ccc4c(c3)OCO4)n2)c(OC(F)(F)F)c1 | sEH | 0 |
205,214,925 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | N#Cc1ccc(N)cc1 | Cc1ccc(Nc2nc(Nc3ccc(C#N)cc3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)c(CO)c1 | BRD4 | 0 |
31,623,472 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1cc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
50,449,865 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Nc1nc(Cl)c2cn[nH]c2n1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(Nc2cccc(Br)c2C)n1 | sEH | 0 |
150,691,630 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cl.NCCc1cc(Br)c(Br)s1 | Cc1cc(C)nc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)n1 | HSA | 0 |
153,614,607 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CS(=O)(=O)c1ccc(N)cc1 | C#Cc1ccc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
291,613,725 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NC2=NC(=O)CS2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
207,582,453 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ccc2nccn2c1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCC4Cc5ccccc5C4)nc(Nc4ccc5nccn5c4)n3)c2O)c1 | BRD4 | 0 |
45,106,973 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCC1CCCCC(F)(F)C1 | Cc1ncccc1Nc1nc(NCC2CCCCC(F)(F)C2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | sEH | 0 |
87,945,291 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
88,890,840 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1ncccc1N | COc1ncccc1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 0 |
1,920,859 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccs1 | Cl.NCC1CCCOC1 | C#CC[C@@H](Nc1nc(NCc2cccs2)nc(NCC2CCCOC2)n1)C(=O)N[Dy] | HSA | 0 |
63,380,944 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1ccnc(N)c1 | Nc1cc(C(F)(F)F)cnc1Cl | COC(=O)c1ccnc(Nc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1 | HSA | 0 |
15,127,431 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Nc1ccc2c(c1)oc1ccccc12 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | BRD4 | 0 |
236,067,962 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CNc1nc(NCC2(O)CCCC2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1)NCCN1CCOCC1 | sEH | 0 |
4,383,351 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1cccc(N)c1 | Cc1cnc(N)s1 | C#CC[C@H](Nc1nc(Nc2cccc(C(C)=O)c2)nc(Nc2ncc(C)s2)n1)C(=O)N[Dy] | BRD4 | 0 |
65,772,104 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1ccc2cccc(N)c2n1 | NCCc1ccncc1F | Cc1ccc2cccc(Nc3nc(NCCc4ccncc4F)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)c2n1 | sEH | 0 |
236,629,053 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COC1(C(F)(F)CN)CCOCC1.Cl | Cl.NCC1CCCOC1 | COC1(C(F)(F)CNc2nc(NCC3CCCOC3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)CCOCC1 | BRD4 | 0 |
79,584,236 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CC(CNc1nc(NCC(=O)NCCN2CCOCC2)nc(NC2(C(=O)N[Dy])CCOCC2)n1)N1CCC1 | sEH | 0 |
66,435,588 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nccc(-c2cccnc2)n1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3nccc(-c4cccnc4)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cc1Cl | BRD4 | 0 |
130,759,798 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | NCc1cc2c(s1)CCSC2 | CC(C)(C#N)c1ccc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)cc1 | HSA | 0 |
212,999,123 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCC(F)(F)CC2CC2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1)Sc1ccccc1 | sEH | 0 |
293,428,272 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | Cn1cc(CN)cn1 | Cc1cc(Cl)cc(Nc2nc(NCc3cnn(C)c3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
147,754,506 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3ccc4cccnc4c3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
215,567,160 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2ccc(OC(F)F)cc2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | BRD4 | 0 |
120,954,440 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1OC | sEH | 0 |
178,153,612 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCC2CCCC2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | HSA | 0 |
120,270,244 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Nc1nc2ccccc2s1 | Cc1nc(Nc2nc(Nc3nc4ccccc4s3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
181,055,964 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCCC(C)(OC)OC)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
74,824,739 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Nc1ccc(Cl)cn1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCC2(N3CCOCC3)CC2)nc(Nc2ccc(Cl)cn2)n1 | sEH | 0 |
91,986,212 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCCNC(=O)c2cnccn2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
137,850,482 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2nc3c(s2)COCC3)n1 | sEH | 0 |
171,086,621 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Nc1ccc(F)cc1F | CC(C)(CNc1nc(Nc2ccc(F)cc2F)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1)C(=O)N1CCCC1 | sEH | 0 |
83,755,148 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cc1cc(N)nn1C | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)COC4=O)n2)nn1C | sEH | 0 |
123,437,131 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | NCc1c[nH]c2ccccc12 | Cc1c(CNc2nc(NCc3c[nH]c4ccccc34)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)oc2ccc(F)cc12 | HSA | 0 |
49,386,404 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(Nc3ccc(Cl)c(C)c3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
195,872,093 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(Nc4ccc(C(=O)N[Dy])nc4)nc(Nc4cc(Cl)ccc4F)n3)cc2)OC1(C)C | sEH | 0 |
18,528,878 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=C(Cl)CN.Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | C=C(Cl)CNc1nc(Nc2c(C(=O)OC)cc(Cl)nc2Cl)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | sEH | 0 |
49,588,850 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC12CCOCC2 | Cc1cccc2sc(N)nc12 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC2CC23CCOCC3)nc(Nc2nc3c(C)cccc3s2)n1 | sEH | 0 |
238,337,546 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCc1ccncn1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCc2ccncn2)nc(NCC2(CC(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
77,643,675 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Cc1nnc(N)s1 | COc1cnc(CNc2nc(Nc3nnc(C)s3)nc(NC3(C(=O)N[Dy])CCCC3)n2)cn1 | BRD4 | 0 |
174,702,582 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | BRD4 | 0 |
67,787,548 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cc(Br)ccc1N | Nc1cc(Cl)c(O)c(Cl)c1 | COc1cc(Br)ccc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | HSA | 0 |
157,082,491 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | COC(CN)C1CCCOC1 | COC(=O)c1scnc1Nc1nc(NCC(OC)C2CCCOC2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
120,158,739 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.Cl.NCCn1cnc2ccsc2c1=O | CSc1ccc(CNc2nc(NCCn3cnc4ccsc4c3=O)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
191,735,714 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3F)nc(Nc3nccnc3Br)n2)n(-c2ccccc2)n1 | sEH | 0 |
177,530,615 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(Nc4nc(-c5cccnc5)cs4)nc(Nc4cc(I)ccc4C(=O)N[Dy])n3)ccn2)CCO1 | sEH | 0 |
272,295,810 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cnc(Cl)c(Cl)c2)n1)N[Dy] | BRD4 | 0 |
218,283,358 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)cc1Cl | HSA | 0 |
101,167,011 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)c1nccs1 | BRD4 | 0 |
237,994,652 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Nc1cc(Br)ccn1 | O=C(CC1(CNc2nc(NCc3cc(=O)nc[nH]3)nc(Nc3cc(Br)ccn3)n2)CCCCC1)N[Dy] | sEH | 0 |
87,073,477 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccncn2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
259,420,657 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1cc(Cl)c([N+](=O)[O-])cn1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)C1 | HSA | 0 |
195,140,906 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | N#Cc1cc(F)ccc1N | CCON(CC)C(=O)CNc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2ccc(F)cc2C#N)n1 | sEH | 0 |
161,233,343 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1cc(F)c(F)c(F)c1 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2ncncc2Br)n1 | sEH | 0 |
21,536,338 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1c(F)cccc1F | COc1ccc2nc(N)sc2c1 | CCCCC(Nc1nc(Nc2nc3ccc(OC)cc3s2)nc(Nc2c(F)cccc2F)n1)C(=O)N[Dy] | HSA | 0 |
202,549,826 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2cnc(Cl)s2)nc(Nc2cccc3ncccc23)n1 | sEH | 0 |
234,476,858 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1cc(C#N)c(F)cc1N | Nc1nc(Cl)ncc1Cl | COc1cc(C#N)c(F)cc1Nc1nc(Nc2nc(Cl)ncc2Cl)nc(N2CC(C(=O)N[Dy])C2)n1 | sEH | 0 |
25,409,848 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cc1cc(Cl)nnc1N | Nc1nc2ccc(Cl)cc2s1 | Cc1cc(Cl)nnc1Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
236,748,767 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.Nc1ccc(O)cc1Cl | Cc1c(CNc2nc(Nc3ccc(O)cc3Cl)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)oc2ccc(F)cc12 | sEH | 0 |
102,203,344 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | NCCC1CCOC1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2CCOC2)nc(Nc2ccc(-n3cccc3)cc2)n1 | HSA | 0 |
121,667,227 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCC4(O)CCSC4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc2O1 | HSA | 0 |
100,767,221 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NC3CCC(=O)CC3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1C | sEH | 0 |
178,679,616 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Nc1cc(=O)[nH]c(=O)[nH]1 | C#Cc1cccc(Nc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
171,549,743 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2ccncc2C(F)(F)F)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | sEH | 0 |
154,025,121 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | NCc1nccs1 | Cc1cccnc1NC(=O)CCNc1nc(NCc2nccs2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
221,703,872 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | NCC1CCCCC(F)(F)C1 | N#Cc1ccc(CNc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3cnccc3C(=O)N[Dy])n2)nc1 | sEH | 0 |
3,369,692 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | COC(C)(CCN)OC | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCC(C)(OC)OC)nc(Nc2ccc(CN3CCN(CC)CC3)cn2)n1 | sEH | 0 |
220,019,823 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | BRD4 | 0 |
65,241,130 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2c(c1)COC2=O | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
32,187,600 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cl.Cl.NCc1ccc2ccccc2n1 | COc1cc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCc3ccc4ccccc4n3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
68,484,280 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(O)cn1 | Nc1cnc(Cl)cc1Cl | N#Cc1ccc(Nc2nc(Nc3ccc(O)cn3)nc(Nc3cnc(Cl)cc3Cl)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
130,898,994 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | COC1CCC(CCN)CC1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCCC4CCC(OC)CC4)nc(N[C@H]4CC[C@@H](C(=O)N[Dy])C4)n3)cc2)ccn1 | BRD4 | 0 |
250,064,475 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | NCC(c1cccs1)N1CCOCC1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCC2CNC(=O)C2)nc(NCC(c2cccs2)N2CCOCC2)n1)N[Dy] | BRD4 | 0 |
172,981,880 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cc(Br)ccc3CO)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)n1 | sEH | 0 |
117,719,499 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cl.Cl.NCC1(c2ccncc2)CC1 | CC(O)(CNc1nc(NCC2(c3ccncc3)CC2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1)CN1CCOCC1 | BRD4 | 0 |
44,136,465 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC(C(N)=O)=NO1 | COc1c(F)cc(N)cc1F | COc1c(F)cc(Nc2nc(NCC3CC(C(N)=O)=NO3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cc1F | BRD4 | 0 |
68,756,476 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCOC(CN)CN(C)C | Nc1nc2cccc(Br)n2n1 | CCOC(CNc1nc(Nc2nc3cccc(Br)n3n2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1)CN(C)C | HSA | 0 |
234,755,418 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCc1ncc[nH]1 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(N[Dy])C1CN(c2nc(NCc3ncc[nH]3)nc(Nc3nc(Cl)c4cc[nH]c4n3)n2)C1 | BRD4 | 0 |
228,519,128 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | sEH | 0 |
274,880,214 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cc1c(N)cccc1F | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1c(F)cccc1Nc1nc(NCc2ccc3c(c2)CC(=O)N3C)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 0 |
260,237,238 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccc([N+](=O)[O-])cn1 | Nc1ccc(-c2ncc[nH]2)cc1 | O=C(C[C@@H](Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2ccc([N+](=O)[O-])cn2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | BRD4 | 0 |
418,752 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cc1cccc(CCCN)n1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCCc2cccc(C)n2)nc(Nc2cnccc2C)n1 | BRD4 | 0 |
124,633,466 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cccnc3C)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)sc1Br | sEH | 0 |
239,188,025 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCCCN1C(=O)CCC1=O | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCCCN4C(=O)CCC4=O)nc(NC4(CC(=O)N[Dy])CCCCC4)n3)cc12 | sEH | 0 |
226,120,329 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCCCNC(=O)c4ccc(F)cc4)nc(Nc4n[nH]c5c(Cl)cc([N+](=O)[O-])cc45)n3)nc2c1 | BRD4 | 0 |
48,927,198 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cl.NCCOc1ccc(F)c(F)c1 | Cc1cc(Br)c(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
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