Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50002157 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Retinoic acid receptor RXR-alpha
(Homo sapiens (Human)) | BDBM50454190
(CHEMBL4202767)Show SMILES CCOc1c(Cl)cc(cc1OC(C)C)C(=O)Nc1ccc(C(O)=O)c(C)c1 Show InChI InChI=1S/C20H22ClNO5/c1-5-26-18-16(21)9-13(10-17(18)27-11(2)3)19(23)22-14-6-7-15(20(24)25)12(4)8-14/h6-11H,5H2,1-4H3,(H,22,23)(H,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Displacement of [3H]-9-cis-retinoic acid from recombinant human full length RXRalpha after 16 hrs by scintillation counting analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Retinoic acid receptor RXR-beta
(Homo sapiens (Human)) | BDBM50454190
(CHEMBL4202767)Show SMILES CCOc1c(Cl)cc(cc1OC(C)C)C(=O)Nc1ccc(C(O)=O)c(C)c1 Show InChI InChI=1S/C20H22ClNO5/c1-5-26-18-16(21)9-13(10-17(18)27-11(2)3)19(23)22-14-6-7-15(20(24)25)12(4)8-14/h6-11H,5H2,1-4H3,(H,22,23)(H,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Displacement of [3H]-9-cis-retinoic acid from recombinant human full length RXRbeta after 24 hrs by scintillation counting analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50120065
(4-[(4-Chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8...)Show SMILES CC1(C)CCC(C)(C)c2c(Cl)c(O)c(cc12)C(=O)Nc1cc(F)c(C(O)=O)c(F)c1 Show InChI InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50454190
(CHEMBL4202767)Show SMILES CCOc1c(Cl)cc(cc1OC(C)C)C(=O)Nc1ccc(C(O)=O)c(C)c1 Show InChI InChI=1S/C20H22ClNO5/c1-5-26-18-16(21)9-13(10-17(18)27-11(2)3)19(23)22-14-6-7-15(20(24)25)12(4)8-14/h6-11H,5H2,1-4H3,(H,22,23)(H,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50120065
(4-[(4-Chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8...)Show SMILES CC1(C)CCC(C)(C)c2c(Cl)c(O)c(cc12)C(=O)Nc1cc(F)c(C(O)=O)c(F)c1 Show InChI InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50454190
(CHEMBL4202767)Show SMILES CCOc1c(Cl)cc(cc1OC(C)C)C(=O)Nc1ccc(C(O)=O)c(C)c1 Show InChI InChI=1S/C20H22ClNO5/c1-5-26-18-16(21)9-13(10-17(18)27-11(2)3)19(23)22-14-6-7-15(20(24)25)12(4)8-14/h6-11H,5H2,1-4H3,(H,22,23)(H,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50454190
(CHEMBL4202767)Show SMILES CCOc1c(Cl)cc(cc1OC(C)C)C(=O)Nc1ccc(C(O)=O)c(C)c1 Show InChI InChI=1S/C20H22ClNO5/c1-5-26-18-16(21)9-13(10-17(18)27-11(2)3)19(23)22-14-6-7-15(20(24)25)12(4)8-14/h6-11H,5H2,1-4H3,(H,22,23)(H,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50120065
(4-[(4-Chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8...)Show SMILES CC1(C)CCC(C)(C)c2c(Cl)c(O)c(cc12)C(=O)Nc1cc(F)c(C(O)=O)c(F)c1 Show InChI InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50120065
(4-[(4-Chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8...)Show SMILES CC1(C)CCC(C)(C)c2c(Cl)c(O)c(cc12)C(=O)Nc1cc(F)c(C(O)=O)c(F)c1 Show InChI InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50454190
(CHEMBL4202767)Show SMILES CCOc1c(Cl)cc(cc1OC(C)C)C(=O)Nc1ccc(C(O)=O)c(C)c1 Show InChI InChI=1S/C20H22ClNO5/c1-5-26-18-16(21)9-13(10-17(18)27-11(2)3)19(23)22-14-6-7-15(20(24)25)12(4)8-14/h6-11H,5H2,1-4H3,(H,22,23)(H,24,25) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50120065
(4-[(4-Chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8...)Show SMILES CC1(C)CCC(C)(C)c2c(Cl)c(O)c(cc12)C(=O)Nc1cc(F)c(C(O)=O)c(F)c1 Show InChI InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50454190
(CHEMBL4202767)Show SMILES CCOc1c(Cl)cc(cc1OC(C)C)C(=O)Nc1ccc(C(O)=O)c(C)c1 Show InChI InChI=1S/C20H22ClNO5/c1-5-26-18-16(21)9-13(10-17(18)27-11(2)3)19(23)22-14-6-7-15(20(24)25)12(4)8-14/h6-11H,5H2,1-4H3,(H,22,23)(H,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Retinoic acid receptor beta
(Mus musculus) | BDBM31883
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4| Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| MMDB
Article
PubMed
| n/a | n/a | n/a | n/a | 0.520 | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Transactivation of mouse Gal4-fused RARbeta-LBD expressed in COS-7 cells after 1 day by bright-Glo reagent based assay |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Retinoic acid receptor alpha
(Homo sapiens (Human)) | BDBM31883
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4| Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1 | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Transactivation of human Gal4-DBD-fused RARalpha-LBD expressed in HEK293T cells after 16 to 24 hrs by FRET based beta-lactamase reporter gene assay |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Retinoic acid receptor gamma
(Mus musculus) | BDBM31883
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4| Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| MMDB
Article
PubMed
| n/a | n/a | n/a | n/a | 0.220 | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Transactivation of mouse Gal4-fused RARgamma-LBD expressed in COS-7 cells after 1 day by bright-Glo reagent based assay |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
Retinoic acid receptor alpha
(Mus musculus) | BDBM31883
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4| Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.5 | n/a | n/a | n/a | n/a |
King's College
Curated by ChEMBL
| Assay Description
Transactivation of mouse Gal4-fused RARalpha-LBD expressed in COS-7 cells after 1 day by bright-Glo reagent based assay |
Bioorg Med Chem 26: 798-814 (2018)
Article DOI: 10.1016/j.bmc.2017.12.015
BindingDB Entry DOI: 10.7270/Q2WH2SKR |
More data for this
Ligand-Target Pair | |
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