| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L000721
BDB000721
|
1-[(Z)-2-(4-fluorophenyl)ethenyl]-3,5-dimethoxybenzene
COc1cc(/C=C\c2ccc(F)cc2)cc(OC)c1
|
C16H15FO2 258.292000 |
BXIQOACOSDGVBH-ARJAWSKDSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM23945; PubChem:CID11230651
|
Local ready
Direct docking supported
|
|
E3L000722
BDB000722
|
1-[(Z)-2-(4-ethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CCOc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1
|
C18H20O3 284.355000 |
KDXLDHCWXKUFFD-WAYWQWQTSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM23946; PubChem:CID11482995
|
Local ready
Direct docking supported
|
|
E3L000723
BDB000723
|
1-[(Z)-2-(4-butoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CCCCOc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1
|
C20H24O3 312.409000 |
DQKYFUQALKVCHH-SREVYHEPSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM23947; PubChem:CID11243890
|
Local ready
Direct docking supported
|
|
E3L000724
BDB000724
|
BDBM23948
FC(F)(F)c1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1
|
C15H9Cl2F3 317.137000 |
ISPYNXGXZRLLHM-UPHRSURJSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM23948; PubChem:CID11244016
|
Local ready
Direct docking supported
|
|
E3L000725
BDB000725
|
1,3-dichloro-5-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
COc1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1
|
C15H12Cl2O 279.166000 |
YDVZIQMQLZBUKX-IHWYPQMZSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM23949; PubChem:CID11414783
|
Local ready
Direct docking supported
|
|
E3L000726
BDB000726
|
BDBM23950
FC(F)(F)c1cccc(/C=C\c2cc(Cl)cc(Cl)c2)c1
|
C15H9Cl2F3 317.137000 |
FVJGGSMODLJBMK-PLNGDYQASA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM23950; PubChem:CID11197891
|
Local ready
Direct docking supported
|
|
E3L000727
BDB000727
|
1,3-dichloro-5-[(Z)-2-(3-methoxyphenyl)ethenyl]benzene
COc1cccc(/C=C\c2cc(Cl)cc(Cl)c2)c1
|
C15H12Cl2O 279.166000 |
DKEUZBJTDBIIIQ-WAYWQWQTSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM23951; PubChem:CID11391816
|
Local ready
Direct docking supported
|
|
E3L000728
BDB000728
|
Astemizole
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
|
C28H31FN4O 458.581000 |
GXDALQBWZGODGZ-UHFFFAOYSA-N | O75530 | Polycomb protein EED |
BindingDB, PubChem
BindingDB:BDBM24226; PubChem:CID2247
|
Local ready
Direct docking supported
|
|
E3L000729
BDB000729
|
Amg-458
COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
|
C30H29N5O5 539.592000 |
GLBZSOQDAOLMGC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM24466; PubChem:CID24764449
|
Local ready
Direct docking supported
|
|
E3L000730
BDB000730
|
BDBM24555
O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
|
C15H14ClN3O2S 335.816000 |
OGXCCWPSBAOWEN-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM24555; PubChem:CID24828806
|
Local ready
Direct docking supported
|
|
E3L000731
BDB000731
|
BDBM24560
CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
|
C20H26ClN3O2S 407.967000 |
HVJBWTVMRIOTEL-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM24560; PubChem:CID24816385
|
Local ready
Direct docking supported
|
|
E3L000732
BDB000732
|
BDBM24564
CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
|
C21H23ClN4O2S 430.961000 |
DLURBYNSENSGOL-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM24564; PubChem:CID16753427
|
Local ready
Direct docking supported
|
|
E3L000733
BDB000733
|
Pirinixic Acid
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
|
C14H14ClN3O2S 323.805000 |
SZRPDCCEHVWOJX-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM24566; PubChem:CID5694
|
Local ready
Direct docking supported
|
|
E3L000734
BDB000734
|
2-(1H-Pyrazol-5-yl)-1H-1,3-benzodiazole
c1ccc2[nH]c(-c3cc[nH]n3)nc2c1
|
C10H8N4 184.202000 |
IYTGPPNUOLLGBE-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM24637; PubChem:CID763936
|
Local ready
Direct docking supported
|
|
E3L000735
BDB000735
|
BDBM24654
O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl
|
C16H17Cl2N5O2 382.251000 |
OVPNQJVDAFNBDN-UHFFFAOYSA-N | O14965, O95835, P51617, Q13233, Q92630 | Aurora kinase A, Dual specificity tyrosine-phosphorylation-regulated kinase 2, Serine/threonine-protein kinase LATS1, Interleukin-1 receptor-associated kinase 1, Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM24654; PubChem:CID11338033
|
Local ready
Direct docking supported
|
|
E3L000736
BDB000736
|
Ethacridine
CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
|
C15H15N3O 253.305000 |
CIKWKGFPFXJVGW-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM24709; PubChem:CID2017
|
Local ready
Direct docking supported
|
|
E3L000737
BDB000737
|
6-Chloro-2-methoxy-9-acridinamine
COc1ccc2nc3cc(Cl)ccc3c(N)c2c1
|
C14H11ClN2O 258.708000 |
IHHSSHCBRVYGJX-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM24710; PubChem:CID19080
|
Local ready
Direct docking supported
|
|
E3L000738
BDB000738
|
BDBM24711
Cc1cc(-c2nc3cc4c(cc3[nH]2)NC(=O)C4(C)C)n[nH]1
|
C15H15N5O 281.319000 |
DRKOUHSEDVEHEG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM24711; PubChem:CID135525654
|
Local ready
Direct docking supported
|
|
E3L000739
BDB000739
|
BDBM24712
CCN1C(=O)C(C)(C)c2cc3nc(-c4cc(C)[nH]n4)[nH]c3cc21
|
C17H19N5O 309.373000 |
QRFIOQPCVMNZPT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM24712; PubChem:CID135502940
|
Local ready
Direct docking supported
|
|
E3L000740
BDB000740
|
2,4,5,10-Tetrahydropyrazolo[3,4-a]carbazole
c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CC3
|
C13H11N3 209.252000 |
WQSHEPAFFTVLAP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM24713; PubChem:CID645436
|
Local ready
Direct docking supported
|