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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Isoform 2 of Nuclear receptor ROR-alpha (Alpha-2)' and Ligand = 'BDBM36845'   
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
Isoform 2 of Nuclear receptor ROR-alpha (Alpha-2)


(Homo sapiens (Human))
BDBM36845
PNG
(5-tert-Butyl-2-methyl-2H-pyrazole-3-carboxylic aci...)
Show SMILES Cn1nc(cc1C(=O)NCc1ccc(cc1)N1CCCC1=O)C(C)(C)C
Show InChI InChI=1S/C20H26N4O2/c1-20(2,3)17-12-16(23(4)22-17)19(26)21-13-14-7-9-15(10-8-14)24-11-5-6-18(24)25/h7-10,12H,5-6,11,13H2,1-4H3,(H,21,26)
PDB
MMDB

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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.57E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2TH8K3N
More data for this
Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-alpha (Alpha-2)


(Homo sapiens (Human))
BDBM36845
PNG
(5-tert-Butyl-2-methyl-2H-pyrazole-3-carboxylic aci...)
Show SMILES Cn1nc(cc1C(=O)NCc1ccc(cc1)N1CCCC1=O)C(C)(C)C
Show InChI InChI=1S/C20H26N4O2/c1-20(2,3)17-12-16(23(4)22-17)19(26)21-13-14-7-9-15(10-8-14)24-11-5-6-18(24)25/h7-10,12H,5-6,11,13H2,1-4H3,(H,21,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.26E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q26Q1VNZ
More data for this
Ligand-Target Pair