| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L052601
BDB052601
|
BDBM50322809
OCCOCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
|
C22H21N3O3 375.428000 |
PUBYRGBUEQWIFF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322809; PubChem:CID46855045
|
Local ready
Direct docking supported
|
|
E3L052602
BDB052602
|
BDBM50322810
c1ccc(-c2oc3ncnc(NCCc4ccccn4)c3c2-c2ccccc2)cc1
|
C25H20N4O 392.462000 |
MKCFPYHNEMADCN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322810; PubChem:CID46855046
|
Local ready
Direct docking supported
|
|
E3L052603
BDB052603
|
BDBM50322811
COC1C=CC(CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)(OC)O1
|
C25H23N3O4 429.476000 |
OIPPCKROLJKWIL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322811; PubChem:CID46855195
|
Local ready
Direct docking supported
|
|
E3L052604
BDB052604
|
BDBM50322812
CC1CN(c2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)CC(C)N1
|
C24H24N4O 384.483000 |
USXVDGJVBMSMLM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322812; PubChem:CID46855196
|
Local ready
Direct docking supported
|
|
E3L052605
BDB052605
|
BDBM50322813
Oc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
|
C26H21N3O2 407.473000 |
PSWCNYTWNWKUHT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322813; PubChem:CID46855197
|
Local ready
Direct docking supported
|
|
E3L052606
BDB052606
|
BDBM50322814
C[C@@H](O)CNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
|
C21H19N3O2 345.402000 |
VAWSGMBDACIOIP-CQSZACIVSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322814; PubChem:CID46855198
|
Local ready
Direct docking supported
|
|
E3L052607
BDB052607
|
BDBM50322815
Nc1ccc(CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
|
C25H20N4O 392.462000 |
YEQBDZQJZDWCJS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322815; PubChem:CID46855199
|
Local ready
Direct docking supported
|
|
E3L052608
BDB052608
|
BDBM50322816
O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
|
C33H27N5O2 525.612000 |
SPKHBKVYERIGTO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322816; PubChem:CID44470172
|
Local ready
Direct docking supported
|
|
E3L052609
BDB052609
|
BDBM50322817
O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1)c1ccccc1
|
C33H26N4O2 510.597000 |
PUASGQFTULISAK-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322817; PubChem:CID46854745
|
Local ready
Direct docking supported
|
|
E3L052610
BDB052610
|
BDBM50322818
O=S(=O)(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1)c1ccccc1
|
C32H26N4O3S 546.652000 |
XVIUABUOEMNZKY-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322818; PubChem:CID46854746
|
Local ready
Direct docking supported
|
|
E3L052611
BDB052611
|
BDBM50322819
O=C(CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)Nc1ccccc1
|
C27H22N4O2 434.499000 |
AJOYRERCGHKGBR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50322819; PubChem:CID46854890
|
Local ready
Direct docking supported
|
|
E3L052612
BDB052612
|
Afatinib
CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
|
C24H25ClFN5O3 485.947000 |
ULXXDDBFHOBEHA-CWDCEQMOSA-N | O14965, O95835, P51617, Q13233, Q92630 | Aurora kinase A, Mitogen-activated protein kinase kinase kinase 1, Serine/threonine-protein kinase LATS1, Interleukin-1 receptor-associated kinase 1, Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50322823; PubChem:CID10184653
|
Local ready
Direct docking supported
|
|
E3L052613
BDB052613
|
BDBM50323214
O=c1cc(O)cc2oc(-c3ccc(Oc4c(O)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)cc3)cc(O)c1-2
|
C30H18O10 538.464000 |
DWXKOQIOXVVGJJ-UHFFFAOYSA-N | O15151, Q00987 | E3 ubiquitin-protein ligase Mdm2, Protein Mdm4 |
BindingDB, PubChem
BindingDB:BDBM50323214; PubChem:CID136127002
|
Local ready
Direct docking supported
|
|
E3L052614
BDB052614
|
BDBM50323524
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
|
C28H24Cl2F3N3O4 594.417000 |
LLIRGSLYYCOZDJ-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50323524; PubChem:CID24748569
|
Local ready
Direct docking supported
|
|
E3L052615
BDB052615
|
BDBM50323530
CN(Cc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
|
C28H22Cl2F3N3O4 592.401000 |
ZXYUQEKGVUJPEO-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50323530; PubChem:CID49862248
|
Local ready
Direct docking supported
|
|
E3L052616
BDB052616
|
BDBM50323533
CN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
|
C28H22Cl2F3N3O4 592.401000 |
KNWXWQGSCZVUGX-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50323533; PubChem:CID44476535
|
Local ready
Direct docking supported
|
|
E3L052617
BDB052617
|
(Z)-2-Hydroxy-6-(4-(pentyloxy)styryl)benzoic acid
CCCCCOc1ccc(/C=C\c2cccc(O)c2C(=O)O)cc1
|
C20H22O4 326.392000 |
JZTUSBQKQHUSQE-FLIBITNWSA-N | Q92831 | Histone acetyltransferase KAT2B |
BindingDB, PubChem
BindingDB:BDBM50324038; PubChem:CID46927927
|
Local ready
Direct docking supported
|
|
E3L052618
BDB052618
|
BDBM50324039
CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
|
C24H22N2O2 370.452000 |
KZUDZUZMYZXWMG-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50324039; PubChem:CID15069295
|
Local ready
Direct docking supported
|
|
E3L052619
BDB052619
|
BDBM50324040
CCCc1nc2cc(Br)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
|
C24H21BrN2O2 449.348000 |
QTTGIDDWMFMEJJ-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50324040; PubChem:CID49863999
|
Local ready
Direct docking supported
|
|
E3L052620
BDB052620
|
BDBM50324041
CCCc1nc2ccc(Br)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
|
C24H21BrN2O2 449.348000 |
FIKLOQNDPSVUGH-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50324041; PubChem:CID49864012
|
Local ready
Direct docking supported
|