BDBM50429465 CHEMBL2332828

SMILES: NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)C[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccccc1)C(O)=O

InChI Key: InChIKey=UXIFXRPPOKZVPG-TUGCOKMYSA-N

Data: 2 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 2 hits for monomerid = 50429465   

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-5/beta-1 (Homo sapiens (Human))	BDBM50429465 (CHEMBL2332828) Show SMILES NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)C[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccccc1)C(O)=O |r,wU:16.47,7.6,24.24,wD:20.40,(12.29,-45.51,;10.96,-46.28,;9.62,-45.51,;10.96,-47.82,;9.62,-48.59,;9.62,-50.13,;8.28,-50.91,;8.28,-52.45,;6.95,-53.22,;5.61,-52.45,;5.61,-50.91,;4.28,-53.22,;4.29,-54.74,;5.63,-55.5,;6.96,-54.71,;5.65,-57.04,;6.99,-57.78,;7.01,-59.34,;8.35,-60.09,;9.68,-59.31,;8.37,-61.63,;9.72,-62.39,;12.28,-54.75,;13.62,-55.52,;12.27,-53.21,;13.58,-52.44,;14.9,-53.2,;15.06,-54.7,;16.55,-55.01,;17.3,-53.7,;18.78,-53.38,;19.25,-51.93,;18.22,-50.81,;16.75,-51.13,;16.28,-52.57,;10.96,-52.45,;9.62,-53.22,;9.62,-54.76,;7.05,-62.42,;5.7,-61.65,;4.38,-62.44,;4.39,-63.99,;5.75,-64.74,;7.07,-63.95,;8.32,-57,;9.66,-57.76,;8.31,-55.46,)| Show InChI InChI=1S/C31H37N9O7/c32-31(33)34-12-6-11-21-27(43)38-22(13-18-15-35-20-10-5-4-9-19(18)20)28(44)40-26(17-7-2-1-3-8-17)29(45)39-23(30(46)47)14-24(41)36-16-25(42)37-21/h1-5,7-10,15,21-23,26,35H,6,11-14,16H2,(H,36,41)(H,37,42)(H,38,43)(H,39,45)(H,40,44)(H,46,47)(H4,32,33,34)/t21-,22-,23-,26+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA				J Med Chem 56: 1509-19 (2013) Article DOI: 10.1021/jm301221x BindingDB Entry DOI: 10.7270/Q2FJ2J4B
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50429465 (CHEMBL2332828) Show SMILES NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)C[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccccc1)C(O)=O |r,wU:16.47,7.6,24.24,wD:20.40,(12.29,-45.51,;10.96,-46.28,;9.62,-45.51,;10.96,-47.82,;9.62,-48.59,;9.62,-50.13,;8.28,-50.91,;8.28,-52.45,;6.95,-53.22,;5.61,-52.45,;5.61,-50.91,;4.28,-53.22,;4.29,-54.74,;5.63,-55.5,;6.96,-54.71,;5.65,-57.04,;6.99,-57.78,;7.01,-59.34,;8.35,-60.09,;9.68,-59.31,;8.37,-61.63,;9.72,-62.39,;12.28,-54.75,;13.62,-55.52,;12.27,-53.21,;13.58,-52.44,;14.9,-53.2,;15.06,-54.7,;16.55,-55.01,;17.3,-53.7,;18.78,-53.38,;19.25,-51.93,;18.22,-50.81,;16.75,-51.13,;16.28,-52.57,;10.96,-52.45,;9.62,-53.22,;9.62,-54.76,;7.05,-62.42,;5.7,-61.65,;4.38,-62.44,;4.39,-63.99,;5.75,-64.74,;7.07,-63.95,;8.32,-57,;9.66,-57.76,;8.31,-55.46,)| Show InChI InChI=1S/C31H37N9O7/c32-31(33)34-12-6-11-21-27(43)38-22(13-18-15-35-20-10-5-4-9-19(18)20)28(44)40-26(17-7-2-1-3-8-17)29(45)39-23(30(46)47)14-24(41)36-16-25(42)37-21/h1-5,7-10,15,21-23,26,35H,6,11-14,16H2,(H,36,41)(H,37,42)(H,38,43)(H,39,45)(H,40,44)(H,46,47)(H4,32,33,34)/t21-,22-,23-,26+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA				J Med Chem 56: 1509-19 (2013) Article DOI: 10.1021/jm301221x BindingDB Entry DOI: 10.7270/Q2FJ2J4B
					More data for this Ligand-Target Pair