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BDBM50120065 4-[(4-Chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-amino]-2,6-difluoro-benzoic acid::CHEMBL107430

SMILES: CC1(C)CCC(C)(C)c2c(Cl)c(O)c(cc12)C(=O)Nc1cc(F)c(C(O)=O)c(F)c1

InChI Key: InChIKey=PNAWUIKCVQSLFG-UHFFFAOYSA-N

Data: 5 IC50  3 Kd  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50120065   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Retinoic acid receptor alpha


(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)
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n/an/an/an/a 200n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Effective concentration for retinoic acid receptor RAR gamma transcriptional activation

Bioorg Med Chem Lett 12: 3145-8 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
Retinoic acid receptor gamma


(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)
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n/an/an/a>1.00E+6n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR gamma

Bioorg Med Chem Lett 12: 3145-8 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
Retinoic acid receptor beta


(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)
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n/an/an/a>1.00E+6n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR beta

Bioorg Med Chem Lett 12: 3145-8 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
Retinoic acid receptor alpha


(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)
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n/an/an/a 3n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity fo retinoic acid receptor RAR alpha

Bioorg Med Chem Lett 12: 3145-8 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7H0H
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)
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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)
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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 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)
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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)
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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)
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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