BDBM50098068 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID::1-[3-Cyano-4-(2,2-dimethyl-propoxy)-phenyl]-1H-pyrazole-4-carboxylic acid::CHEMBL169526

SMILES: CC(C)(C)COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O

InChI Key: InChIKey=AETHRPHBGJAIBT-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 50098068   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Xanthine dehydrogenase (Bos taurus (Bovine))	BDBM50098068 (1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-C...) Show SMILES CC(C)(C)COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O Show InChI InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Welfide Corporation Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Xanthine oxidase				Bioorg Med Chem Lett 11: 879-82 (2001) BindingDB Entry DOI: 10.7270/Q2251HFC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Xanthine dehydrogenase (Bos taurus (Bovine))	BDBM50098068 (1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-C...) Show SMILES CC(C)(C)COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O Show InChI InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Faculty of Medicine, University of Ni?, Bulevar Dr Zorana?in?i?a 81, 18000 Ni?, Serbia. Curated by ChEMBL					Assay Description Inhibition of bovine milk xanthine-oxygen reductase using xanthine as substrate by spectrophotometric assay				Eur J Med Chem 135: 491-516 (2017) Article DOI: 10.1016/j.ejmech.2017.04.031 BindingDB Entry DOI: 10.7270/Q2VD71XP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Xanthine dehydrogenase (Homo sapiens (Human))	BDBM50098068 (1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-C...) Show SMILES CC(C)(C)COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O Show InChI InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou General Pharmaceutical Research Institute Co. Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase (unknown origin)				Bioorg Med Chem Lett 29: 525-528 (2019) Article DOI: 10.1016/j.bmcl.2019.01.005
					More data for this Ligand-Target Pair				3D Structure (crystal)
Xanthine dehydrogenase (Bos taurus (Bovine))	BDBM50098068 (1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-C...) Show SMILES CC(C)(C)COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O Show InChI InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
South China University of Technology Curated by ChEMBL					Assay Description Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins...				Eur J Med Chem 140: 20-30 (2017) Article DOI: 10.1016/j.ejmech.2017.08.047 BindingDB Entry DOI: 10.7270/Q2474DFK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Xanthine dehydrogenase (Bos taurus (Bovine))	BDBM50098068 (1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-C...) Show SMILES CC(C)(C)COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O Show InChI InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
School of Pharmacy, China Medical University, 77 Puhe Road, North New Area, Shenyang 110122, China. Curated by ChEMBL					Assay Description Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by ...				Bioorg Med Chem Lett 27: 3812-3816 (2017) Article DOI: 10.1016/j.bmcl.2017.06.059 BindingDB Entry DOI: 10.7270/Q2QC060D
					More data for this Ligand-Target Pair				3D Structure (crystal)