BDBM50185462 3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylthio)-1H-pyrazol-3-yl)butanoic acid::CHEMBL382652

SMILES: Cn1nc(CC(CC(O)=O)c2ccc3OCOc3c2)cc1SCCc1ccc2CCCNc2n1

InChI Key: InChIKey=GARROJJZLJSGSW-UHFFFAOYSA-N

Data: 5 IC50

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 = 50185462   

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
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50185462 (3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6...) Show SMILES Cn1nc(CC(CC(O)=O)c2ccc3OCOc3c2)cc1SCCc1ccc2CCCNc2n1 Show InChI InChI=1S/C25H28N4O4S/c1-29-23(34-10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)33-15-32-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of alphavbeta3 integrin by SPRA				Bioorg Med Chem Lett 16: 3156-61 (2006) Article DOI: 10.1016/j.bmcl.2006.03.045 BindingDB Entry DOI: 10.7270/Q29023CB
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50185462 (3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6...) Show SMILES Cn1nc(CC(CC(O)=O)c2ccc3OCOc3c2)cc1SCCc1ccc2CCCNc2n1 Show InChI InChI=1S/C25H28N4O4S/c1-29-23(34-10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)33-15-32-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	37.6	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of alpha2bbeta3 integrin by SPRA				Bioorg Med Chem Lett 16: 3156-61 (2006) Article DOI: 10.1016/j.bmcl.2006.03.045 BindingDB Entry DOI: 10.7270/Q29023CB
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-6 (Homo sapiens (Human))	BDBM50185462 (3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6...) Show SMILES Cn1nc(CC(CC(O)=O)c2ccc3OCOc3c2)cc1SCCc1ccc2CCCNc2n1 Show InChI InChI=1S/C25H28N4O4S/c1-29-23(34-10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)33-15-32-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.62E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of alphavbeta6 integrin in HT29 cells				Bioorg Med Chem Lett 16: 3156-61 (2006) Article DOI: 10.1016/j.bmcl.2006.03.045 BindingDB Entry DOI: 10.7270/Q29023CB
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50185462 (3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6...) Show SMILES Cn1nc(CC(CC(O)=O)c2ccc3OCOc3c2)cc1SCCc1ccc2CCCNc2n1 Show InChI InChI=1S/C25H28N4O4S/c1-29-23(34-10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)33-15-32-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of alphavbeta3 integrin in 293 cells				Bioorg Med Chem Lett 16: 3156-61 (2006) Article DOI: 10.1016/j.bmcl.2006.03.045 BindingDB Entry DOI: 10.7270/Q29023CB
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50185462 (3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6...) Show SMILES Cn1nc(CC(CC(O)=O)c2ccc3OCOc3c2)cc1SCCc1ccc2CCCNc2n1 Show InChI InChI=1S/C25H28N4O4S/c1-29-23(34-10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)33-15-32-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.43	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of alphavbeta5 integrin in 293 cells				Bioorg Med Chem Lett 16: 3156-61 (2006) Article DOI: 10.1016/j.bmcl.2006.03.045 BindingDB Entry DOI: 10.7270/Q29023CB
					More data for this Ligand-Target Pair