| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L000861
BDB000861
|
BDBM26222
C[C@H](O)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
|
C27H33N3O4 463.578000 |
MEIDRYNCEXLIEO-QGQQZZQASA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM26222; PubChem:CID25138068
|
Local ready
Direct docking supported
|
|
E3L000862
BDB000862
|
BDBM26223
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
|
C25H36N4O3 440.588000 |
IPIIAWQBJWTGKF-WVNMJAPOSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 2 |
BindingDB, PubChem
BindingDB:BDBM26223; PubChem:CID25138069
|
Local ready
Direct docking supported
|
|
E3L000863
BDB000863
|
BDBM26224
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O
|
C25H36N4O3 440.588000 |
IPIIAWQBJWTGKF-CPNAEOBWSA-N | P98170, Q13489, Q13490 | E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 3 |
BindingDB, PubChem
BindingDB:BDBM26224; PubChem:CID25138070
|
Local ready
Direct docking supported
|
|
E3L000864
BDB000864
|
BDBM26225
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O
|
C24H34N4O3 426.561000 |
NZBNCCVQVQBULF-VPOJOSCRSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM26225; PubChem:CID25138071
|
Local ready
Direct docking supported
|
|
E3L000865
BDB000865
|
Pyrazoloquinazoline deriv., 6
COc1cc2c(Nc3cc(CC(=O)Nc4ccccc4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C29H35N7O4 545.644000 |
GPWGVKOPIRJRKV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26272; PubChem:CID16221284
|
Local ready
Direct docking supported
|
|
E3L000866
BDB000866
|
Pyrazoloquinazoline deriv., 7
COc1cc2c(Nc3cc(CC(=O)Nc4ccccc4F)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C29H34FN7O4 563.634000 |
ADTSCWGDALDZSK-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26273; PubChem:CID16221285
|
Local ready
Direct docking supported
|
|
E3L000867
BDB000867
|
BDBM26274
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C29H34FN7O4 563.634000 |
JLBXEVHWZFQSBL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26274; PubChem:CID10175096
|
Local ready
Direct docking supported
|
|
E3L000868
BDB000868
|
Pyrazoloquinazoline deriv., 9
COc1cc2c(Nc3cc(CC(=O)Nc4ccc(F)cc4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C29H34FN7O4 563.634000 |
GQVQUORGWXYGNR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26275; PubChem:CID16221286
|
Local ready
Direct docking supported
|
|
E3L000869
BDB000869
|
Pyrazoloquinazoline deriv., 10
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C29H33F2N7O4 581.624000 |
BSWCQIMSWHYZEB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26276; PubChem:CID16221627
|
Local ready
Direct docking supported
|
|
E3L000870
BDB000870
|
Pyrazoloquinazoline deriv., 11
COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C29H33F2N7O4 581.624000 |
LNXKRNKFQNYAGZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26277; PubChem:CID10196735
|
Local ready
Direct docking supported
|
|
E3L000871
BDB000871
|
Pyrazoloquinazoline deriv., 12
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(Cl)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C29H34ClN7O4 580.089000 |
QYMNSOAXZVCANW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26278; PubChem:CID16221628
|
Local ready
Direct docking supported
|
|
E3L000872
BDB000872
|
Pyrazoloquinazoline deriv., 13
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(C#N)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C30H34N8O4 570.654000 |
RKEDDEYMKFGVCU-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26279; PubChem:CID16221338
|
Local ready
Direct docking supported
|
|
E3L000873
BDB000873
|
Pyrazoloquinazoline deriv., 14
COc1cc2c(Nc3cc(CC(=O)Nc4cccc([N+](=O)[O-])c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C29H34N8O6 590.641000 |
PJXJTLKNCJRPQT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26280; PubChem:CID16221629
|
Local ready
Direct docking supported
|
|
E3L000874
BDB000874
|
Pyrazoloquinazoline deriv., 15
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(O)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C29H35N7O5 561.643000 |
NYKVYBKVQOVZIQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26281; PubChem:CID16221339
|
Local ready
Direct docking supported
|
|
E3L000875
BDB000875
|
Pyrazoloquinazoline deriv., 16
COc1cccc(NC(=O)Cc2cc(Nc3ncnc4cc(OCCCN5CCC(CO)CC5)c(OC)cc34)[nH]n2)c1
|
C30H37N7O5 575.670000 |
SJJYWHYLVWAUQL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26282; PubChem:CID16221630
|
Local ready
Direct docking supported
|
|
E3L000876
BDB000876
|
Pyrazoloquinazoline deriv., 17
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(C(F)(F)F)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C30H34F3N7O4 613.641000 |
CSIWGLJKPPOVQR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26283; PubChem:CID16221340
|
Local ready
Direct docking supported
|
|
E3L000877
BDB000877
|
BDBM26284
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC[C@@H]1CO
|
C28H31F2N7O4 567.597000 |
KALSMXLQRKFVPO-GOSISDBHSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26284; PubChem:CID10175126
|
Local ready
Direct docking supported
|
|
E3L000878
BDB000878
|
BDBM26285
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC[C@H]1CO
|
C28H31F2N7O4 567.597000 |
KALSMXLQRKFVPO-SFHVURJKSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26285; PubChem:CID10239873
|
Local ready
Direct docking supported
|
|
E3L000879
BDB000879
|
Pyrazoloquinazoline deriv., 20
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCN(CCO)CC1
|
C29H34F2N8O4 596.639000 |
LQQZIJDSGYXEEJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26286; PubChem:CID10153234
|
Local ready
Direct docking supported
|
|
E3L000880
BDB000880
|
Pyrazoloquinazoline deriv., 21
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC(O)CC1
|
C28H31F2N7O4 567.597000 |
HCTOHQBQSMBFHY-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM26287; PubChem:CID10289802
|
Local ready
Direct docking supported
|