BindingDB logo
myBDB logout

PubMed code 29288071

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Retinoid receptor


(Homo sapiens (Human))
BDBM50454190
PNG
(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
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/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
Retinoic acid receptor RXR-alpha/gamma


(Homo sapiens (Human))
BDBM50454190
PNG
(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
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/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
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50454190
PNG
(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
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/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 2C19


(Homo sapiens (Human))
BDBM50454190
PNG
(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

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/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 2D6


(Homo sapiens (Human))
BDBM50120065
PNG
(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

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/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 2D6


(Homo sapiens (Human))
BDBM50454190
PNG
(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

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/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 1A2


(Homo sapiens (Human))
BDBM50120065
PNG
(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

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/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 2C9


(Homo sapiens (Human))
BDBM50120065
PNG
(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
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/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 1A2


(Homo sapiens (Human))
BDBM50454190
PNG
(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

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/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))
BDBM50120065
PNG
(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

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/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 3A4


(Homo sapiens (Human))
BDBM50120065
PNG
(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
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/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 2C9


(Homo sapiens (Human))
BDBM50454190
PNG
(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
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/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 gamma


(Mus musculus)
BDBM31883
PNG
(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
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

GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
MMDB
PC cid
PC sid
UniChem

Patents


Similars

MMDB
Article
PubMed
n/an/an/an/a 0.220n/an/an/an/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/Retinoid X receptor alpha


(Homo sapiens (Human))
BDBM31883
PNG
(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
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
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 1n/an/an/an/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 beta


(Mus musculus)
BDBM31883
PNG
(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
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

DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
MMDB
PC cid
PC sid
UniChem

Patents


Similars

MMDB
Article
PubMed
n/an/an/an/a 0.520n/an/an/an/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


(Mus musculus)
BDBM31883
PNG
(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
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
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 1.5n/an/an/an/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
* indicates data uncertainty>20%