BDBM50199333 CHEMBL3942926::US10131658, Compound 61

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNc2ccccn2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1

InChI Key: InChIKey=CKPFLCVDCRYWAY-UIOOFZCWSA-N

Data: 3 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 3 hits for monomerid = 50199333   

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
ITGAV/ITGB1 (Homo sapiens (Human))	BDBM50199333 (CHEMBL3942926 | US10131658, Compound 61) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNc2ccccn2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C30H35N5O6S/c36-28(13-5-7-19-32-27-12-4-6-18-31-27)33-23-16-14-22(15-17-23)21-25(30(38)39)34-29(37)26-11-8-20-35(26)42(40,41)24-9-2-1-3-10-24/h1-4,6,9-10,12,14-18,25-26H,5,7-8,11,13,19-21H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...				ACS Med Chem Lett 7: 902-907 (2016) Article DOI: 10.1021/acsmedchemlett.6b00196 BindingDB Entry DOI: 10.7270/Q2XP76X4
					More data for this Ligand-Target Pair
Integrin alpha5beta1 (Homo sapiens (Human))	BDBM50199333 (CHEMBL3942926 | US10131658, Compound 61) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNc2ccccn2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C30H35N5O6S/c36-28(13-5-7-19-32-27-12-4-6-18-31-27)33-23-16-14-22(15-17-23)21-25(30(38)39)34-29(37)26-11-8-20-35(26)42(40,41)24-9-2-1-3-10-24/h1-4,6,9-10,12,14-18,25-26H,5,7-8,11,13,19-21H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	505	n/a	n/a	n/a	n/a	n/a	n/a
The Regents of the University of California US Patent					Assay Description A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...				US Patent US10131658 (2018) BindingDB Entry DOI: 10.7270/Q2SX6G8Q
					More data for this Ligand-Target Pair
ITGAV/ITGB1 (Homo sapiens (Human))	BDBM50199333 (CHEMBL3942926 | US10131658, Compound 61) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNc2ccccn2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C30H35N5O6S/c36-28(13-5-7-19-32-27-12-4-6-18-31-27)33-23-16-14-22(15-17-23)21-25(30(38)39)34-29(37)26-11-8-20-35(26)42(40,41)24-9-2-1-3-10-24/h1-4,6,9-10,12,14-18,25-26H,5,7-8,11,13,19-21H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...				ACS Med Chem Lett 7: 902-907 (2016) Article DOI: 10.1021/acsmedchemlett.6b00196 BindingDB Entry DOI: 10.7270/Q2XP76X4
					More data for this Ligand-Target Pair