| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L004421
BDB004421
|
BDBM108109
CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
|
C37H55N7O5S 709.958000 |
RRYHCECMCWJEIU-JHOUSYSJSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108109; PubChem:CID53345970
|
Local ready
Direct docking supported
|
|
E3L004422
BDB004422
|
US8598206, Table 6, 19
N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
|
C35H46N6O4S 646.858000 |
MCDKKKIUEGNSPK-AJQTZOPKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108110; PubChem:CID53345652
|
Local ready
Direct docking supported
|
|
E3L004423
BDB004423
|
US8598206, Table 6, 24
COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
|
C36H53N7O6S 711.930000 |
BJSIWIFJSRFHPS-AJQTZOPKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108115; PubChem:CID53346081
|
Local ready
Direct docking supported
|
|
E3L004424
BDB004424
|
US8598206, Table 6, 3
COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)c1
|
C37H48N6O6S 704.894000 |
JPGNXUNXIAMWMQ-JHOUSYSJSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108116; PubChem:CID53345754
|
Local ready
Direct docking supported
|
|
E3L004425
BDB004425
|
US8598206, Table 6, 2
N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
|
C34H45N7O4S 647.846000 |
VNKFZBCCJJVXJG-IOWSJCHKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108117; PubChem:CID53345653
|
Local ready
Direct docking supported
|
|
E3L004426
BDB004426
|
BDBM109206
CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3OC)=NC4)cc2OC)C(N)=O)c2cc(S(=O)(=O)O)ccc21
|
C65H69ClFN9O11S2 1270.904000 |
KBWQVCDVBPIONT-QLLCQSQASA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM109206
|
Local ready
Direct docking supported
|
|
E3L004427
BDB004427
|
BDBM109207
[C][C]N1/C(=[C]/[C]=[C]/[C]=[C]/C2=[N+]([C][C])c3ccc(S(=O)(=O)O)cc3C2([C])[C])C([C])([C][C][C]C(=O)[N][C][C][C][C][C]([N]C(=O)[C]([C][C][C][N+]=C([N])[N])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C([C])=O)C(=O)[N][C]([C][C][C][C][N]C(=O)c2ccc([N]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3O[C])=N[C]4)cc2O[C])C([N])=O)c2cc(S(=O)(=O)O)ccc21
|
C109H18ClFN35O19S2+7 2240.154000 |
ZKWNOIYVXYWOGP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM109207
|
Local ready
Direct docking supported
|
|
E3L004428
BDB004428
|
BDBM109208
CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)C2(Cc3cccc(Nc4nccs4)n3)CCC(Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
|
C60H70ClFN8O10S3 1213.918000 |
PDWIGYNVGGQZCA-CJFNPBKYSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM109208
|
Local ready
Direct docking supported
|
|
E3L004429
BDB004429
|
MK-5108
O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1
|
C22H21ClFN3O3S 461.946000 |
LCVIRAZGMYMNNT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM109209; PubChem:CID24748204
|
Local ready
Direct docking supported
|
|
E3L004430
BDB004430
|
BDBM111504
N#Cc1ccc(CN2C(=O)c3ccccc3C2(O[C@H]2C=C[C@@H](O)C2)c2ccc(Cl)cc2)cc1
|
C27H21ClN2O3 456.929000 |
SKFAHSDANAPQEA-ASPAYWPZSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM111504; PubChem:CID44595317
|
Local ready
Direct docking supported
|
|
E3L004431
BDB004431
|
BDBM111505
CCCN1C(=O)c2ccccc2C1(O[C@H]1C=C[C@@H](O)C1)c1ccc(Cl)cc1
|
C22H22ClNO3 383.875000 |
UKOWWJNJFHTXLI-HVHHGIHYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM111505; PubChem:CID44595319
|
Local ready
Direct docking supported
|
|
E3L004432
BDB004432
|
BDBM111506
O=C1c2ccccc2C(OCCCCO)(c2ccc(Cl)cc2)N1CCc1ccc([N+](=O)[O-])cc1
|
C26H25ClN2O5 480.948000 |
RKRLKEJLWMFRQZ-UHFFFAOYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM111506; PubChem:CID44595459
|
Local ready
Direct docking supported
|
|
E3L004433
BDB004433
|
BDBM111507
C[C@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCCCCO)c1ccc(Cl)cc1
|
C26H25Cl2NO3 470.396000 |
FZKHQGZQDYPRLF-QOBPCVTDSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM111507; PubChem:CID44595460
|
Local ready
Direct docking supported
|
|
E3L004434
BDB004434
|
BDBM111508
N#Cc1ccc(CN2C(=O)c3ccccc3C2(OCCCCO)c2ccc(Cl)cc2)cc1
|
C26H23ClN2O3 446.934000 |
KQQJPJXXBGQESJ-UHFFFAOYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM111508; PubChem:CID44595461
|
Local ready
Direct docking supported
|
|
E3L004435
BDB004435
|
BDBM111509
O=C1c2ccccc2C(OC/C=C\CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
|
C25H21ClN2O5 464.905000 |
ZSXCWVPXSODIRG-ARJAWSKDSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM111509; PubChem:CID44595462
|
Local ready
Direct docking supported
|
|
E3L004436
BDB004436
|
BDBM111510
O=C1c2ccccc2C(OCC=CCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
|
C25H21ClN2O5 464.905000 |
ZSXCWVPXSODIRG-UHFFFAOYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM111510; PubChem:CID67179180
|
Local ready
Direct docking supported
|
|
E3L004437
BDB004437
|
BDBM111511
O=C1c2ccccc2C(O[C@H]2CCC[C@@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
|
C29H29ClN2O5 521.013000 |
PLMKMNORAQBERX-CIYIZKPCSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB
BindingDB:BDBM111511
|
Local ready
Direct docking supported
|
|
E3L004438
BDB004438
|
BDBM111512
CC(C)(CO)COC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1
|
C26H25ClN2O5 480.948000 |
IRPMFUWDEWHEJD-UHFFFAOYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM111512; PubChem:CID44595605
|
Local ready
Direct docking supported
|
|
E3L004439
BDB004439
|
BDBM111513
O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
|
C26H23ClN2O5 478.932000 |
FWMIQNMFNBHEKJ-UHFFFAOYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM111513; PubChem:CID53318520
|
Local ready
Direct docking supported
|
|
E3L004440
BDB004440
|
BDBM111514
O=C1c2ccccc2C(OCC#CCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
|
C25H19ClN2O5 462.889000 |
XNNCRNSRGHHNHI-UHFFFAOYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM111514; PubChem:CID44595606
|
Local ready
Direct docking supported
|