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BDBM50061625 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid::Am 80::CHEMBL25202::Tamibarotene::US9963439, AM80::retinobenzoic acid

SMILES: CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12

InChI Key: InChIKey=MUTNCGKQJGXKEM-UHFFFAOYSA-N

Data: 2 KI  6 IC50  3 EC50

PDB links: 1 PDB ID matches this monomer.

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 11 hits for monomerid = 50061625   
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
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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6.5n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonistic activity of the compound towards retinoic acid receptor-alpha


J Med Chem 40: 4222-34 (1998)


Article DOI: 10.1021/jm9704309
BindingDB Entry DOI: 10.7270/Q21J98VC
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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30n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonistic activity of the compound towards retinoic acid receptor-beta


J Med Chem 40: 4222-34 (1998)


Article DOI: 10.1021/jm9704309
BindingDB Entry DOI: 10.7270/Q21J98VC
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/a 78n/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)


J Med Chem 43: 409-19 (2000)


Article DOI: 10.1021/jm990063w
BindingDB Entry DOI: 10.7270/Q28S4P4M
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/a>2.50E+5n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/an/an/a 235n/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Agonist activity at RARbeta


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/an/an/a 591n/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Agonist activity at RARgamma


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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US Patent
n/an/a 1.31E+4n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...


US Patent US9963439 (2018)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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US Patent
n/an/a 1.07E+4n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at ...


US Patent US9963439 (2018)


BindingDB Entry DOI: 10.7270/Q2FN18J2
More data for this
Ligand-Target Pair
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/a>1.00E+5n/an/an/an/a7.2n/a



Shandong University



Assay Description
Briefly, the assay was performed in 96-well plates in 50 mm PBS, pH 7.2 as the assay buffer, at 37 C. The APN solution was mixed with compounds at v...


Chem Biol Drug Des 88: 542-55 (2016)


Article DOI: 10.1111/cbdd.12778
BindingDB Entry DOI: 10.7270/Q2HX1BHT
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University



Assay Description
Briefly, the HDAC8 enzyme was diluted 20 times. Then, 10 μL of HDAC8 solution was mixed with compounds at various concentrations (50 μL). T...


Chem Biol Drug Des 88: 542-55 (2016)


Article DOI: 10.1111/cbdd.12778
BindingDB Entry DOI: 10.7270/Q2HX1BHT
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/an/an/a 45n/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Agonist activity at RARalpha


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair