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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Retinoic acid receptor RXR-alpha' and Ligand = 'BDBM50391814'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50391814
PNG
(CHEMBL2146901)
Show SMILES Cc1cc2c(cc1-n1nnc3cc(ccc13)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
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n/an/an/an/a 143n/an/an/an/a



Okayama University Graduate School of Medicine

Curated by ChEMBL


Assay Description
Partial agonist activity at RXRalpha (unknown origin) expressed in COS1 cells after 18 hrs by luciferase reporter gene assay


J Med Chem 56: 1865-77 (2013)


Article DOI: 10.1021/jm400033f
BindingDB Entry DOI: 10.7270/Q2348MR8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50391814
PNG
(CHEMBL2146901)
Show SMILES Cc1cc2c(cc1-n1nnc3cc(ccc13)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
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n/an/an/an/a 143n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Partial agonist activity at RXRalpha expressed in human Cos1 cells after 18 hrs by SEAP reporter gene assay


ACS Med Chem Lett 3: 427-432 (2012)


Article DOI: 10.1021/ml300055n
BindingDB Entry DOI: 10.7270/Q2C24XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50391814
PNG
(CHEMBL2146901)
Show SMILES Cc1cc2c(cc1-n1nnc3cc(ccc13)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
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n/an/an/a 280n/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50391814
PNG
(CHEMBL2146901)
Show SMILES Cc1cc2c(cc1-n1nnc3cc(ccc13)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
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n/an/an/a 1.59E+3n/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50391814
PNG
(CHEMBL2146901)
Show SMILES Cc1cc2c(cc1-n1nnc3cc(ccc13)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a 143n/an/an/an/a



Okayama University Graduate School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha expressed in African green monkey COS1 cells harboring CRBP2-tk-luc reporter incubated for 18 hrs by steady-glo lu...


Bioorg Med Chem Lett 29: 1891-1894 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.050
BindingDB Entry DOI: 10.7270/Q2K64NKZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)