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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM50287462'   
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50287462
PNG
(CHEMBL4169276)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C2CCCC2)-c2ccccc2)cc1
Show InChI InChI=1S/C31H30N2O4S2/c1-2-39(36,37)24-18-16-21(17-19-24)20-27(34)32-31-33-28(23-12-4-3-5-13-23)30(38-31)29(35)26-15-9-8-14-25(26)22-10-6-7-11-22/h3-5,8-9,12-19,22H,2,6-7,10-11,20H2,1H3,(H,32,33,34)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a<2.51E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

ACS Med Chem Lett 9: 120-124 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00476
BindingDB Entry DOI: 10.7270/Q2Q81GM4
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50287462
PNG
(CHEMBL4169276)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C2CCCC2)-c2ccccc2)cc1
Show InChI InChI=1S/C31H30N2O4S2/c1-2-39(36,37)24-18-16-21(17-19-24)20-27(34)32-31-33-28(23-12-4-3-5-13-23)30(38-31)29(35)26-15-9-8-14-25(26)22-10-6-7-11-22/h3-5,8-9,12-19,22H,2,6-7,10-11,20H2,1H3,(H,32,33,34)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 40n/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE...

ACS Med Chem Lett 9: 120-124 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00476
BindingDB Entry DOI: 10.7270/Q2Q81GM4
More data for this
Ligand-Target Pair