| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L054401
BDB054401
|
BDBM50376003
COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1OC
|
C22H18N2O4 374.396000 |
FNVQWFPDIYQCSF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376003; PubChem:CID11474276
|
Local ready
Direct docking supported
|
|
E3L054402
BDB054402
|
BDBM50376004
COCCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
|
C26H26N2O5 446.503000 |
VGXCATLWCWFSPS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376004; PubChem:CID24823251
|
Local ready
Direct docking supported
|
|
E3L054403
BDB054403
|
BDBM50376005
COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
|
C25H24N2O5 432.476000 |
LYFBDMFXIXDJSD-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376005; PubChem:CID11362483
|
Local ready
Direct docking supported
|
|
E3L054404
BDB054404
|
BDBM50376006
COc1cc2nccc(Oc3ccc4c(C(=O)NCC(F)(F)F)cccc4c3)c2cc1OC
|
C24H19F3N2O4 456.420000 |
RBZINWUMPZNWCZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376006; PubChem:CID24823250
|
Local ready
Direct docking supported
|
|
E3L054405
BDB054405
|
BDBM50376007
COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)(C)C)cccc4c3)c2cc1OC
|
C26H26N2O4 430.504000 |
BVNOQDUIZJMQNL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376007; PubChem:CID24823091
|
Local ready
Direct docking supported
|
|
E3L054406
BDB054406
|
BDBM50376008
COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)C)cccc4c3)c2cc1OC
|
C25H24N2O4 416.477000 |
REKQXOMQYIHNKM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376008; PubChem:CID24822600
|
Local ready
Direct docking supported
|
|
E3L054407
BDB054407
|
BDBM50376009
CCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
|
C25H24N2O4 416.477000 |
YHYJQEMFCWJMSJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376009; PubChem:CID24824449
|
Local ready
Direct docking supported
|
|
E3L054408
BDB054408
|
BDBM50376010
CCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
|
C24H22N2O4 402.450000 |
BEVPJXUTHBNTLS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376010; PubChem:CID11486459
|
Local ready
Direct docking supported
|
|
E3L054409
BDB054409
|
BDBM50376011
CNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
|
C23H20N2O4 388.423000 |
HFLGPAUKVFOIOT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376011; PubChem:CID11749561
|
Local ready
Direct docking supported
|
|
E3L054410
BDB054410
|
BDBM50376012
COc1cc2nccc(Oc3ccc4c(C(=O)NCC5CC5)cccc4c3)c2cc1OC
|
C26H24N2O4 428.488000 |
LFDJFILTWUNEEP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376012; PubChem:CID24822598
|
Local ready
Direct docking supported
|
|
E3L054411
BDB054411
|
BDBM50376013
COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCCC5)cccc4c3)c2cc1OC
|
C27H26N2O4 442.515000 |
KEGATCOFPMKYRA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50376013; PubChem:CID24822599
|
Local ready
Direct docking supported
|
|
E3L054412
BDB054412
|
Muraglitazar metabolite M16
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)N(C(C)=O)C(=O)c3ccccc3)cc2)cc1
|
C29H28N2O9 548.548000 |
OSAQGXMPWVOCKW-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50376410; PubChem:CID44448593
|
Local ready
Direct docking supported
|
|
E3L054413
BDB054413
|
Muraglitazar metabolite M9
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)NC(=O)c3ccccc3)cc2)cc1
|
C27H26N2O8 506.511000 |
BCPYRWFJFPXIAV-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50376411; PubChem:CID44448632
|
Local ready
Direct docking supported
|
|
E3L054414
BDB054414
|
12-Hydroxy-O-demethyl muraglitazar
O=C(O)CN(Cc1ccc(OCCc2nc(-c3ccccc3)oc2CO)cc1)C(=O)Oc1ccc(O)cc1
|
C28H26N2O8 518.522000 |
YIRXLRFQQYZVHN-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50376412; PubChem:CID44448484
|
Local ready
Direct docking supported
|
|
E3L054415
BDB054415
|
BDBM50376413
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(O)cc2)cc1
|
C17H17NO6 331.324000 |
GQHGGKPOZFTGOJ-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50376413; PubChem:CID44448487
|
Local ready
Direct docking supported
|
|
E3L054416
BDB054416
|
O-Demethyl muraglitazar
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2ccc(O)cc2)cc1
|
C28H26N2O7 502.523000 |
IDSGPTAKWHAXDL-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50376414; PubChem:CID44448345
|
Local ready
Direct docking supported
|
|
E3L054417
BDB054417
|
12-Hydroxy muraglitazar
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3CO)cc2)cc1
|
C29H28N2O8 532.549000 |
SZQYQVHETQTNHR-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50376415; PubChem:CID44448403
|
Local ready
Direct docking supported
|
|
E3L054418
BDB054418
|
17-Hydroxy muraglitazar
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(O)cc4)oc3C)cc2)cc1
|
C29H28N2O8 532.549000 |
RIPSACORXYUVGG-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50376416; PubChem:CID136036579
|
Local ready
Direct docking supported
|
|
E3L054419
BDB054419
|
BDBM50377168
N#Cc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
|
C18H18N6 318.384000 |
PASHZAODQHXVOG-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50377168; PubChem:CID25169381
|
Local ready
Direct docking supported
|
|
E3L054420
BDB054420
|
BDBM50377169
COc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
|
C18H21N5O 323.400000 |
QTFQLQSPZXWTOC-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50377169; PubChem:CID25169380
|
Local ready
Direct docking supported
|