BDBM50199410 CHEMBL3933968::US10131658, Compound 205

SMILES: Cc1cccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)n1

InChI Key: InChIKey=VMXDSWMLXPSSCM-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 = 50199410   

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))	BDBM50199410 (CHEMBL3933968 | US10131658, Compound 205) Show SMILES Cc1cccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)n1 |r| Show InChI InChI=1S/C30H35N5O6S/c1-21-8-5-12-27(32-21)31-18-6-13-28(36)33-23-16-14-22(15-17-23)20-25(30(38)39)34-29(37)26-11-7-19-35(26)42(40,41)24-9-3-2-4-10-24/h2-5,8-10,12,14-17,25-26H,6-7,11,13,18-20H2,1H3,(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 Similars	Article PubMed	n/a	n/a	200	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))	BDBM50199410 (CHEMBL3933968 | US10131658, Compound 205) Show SMILES Cc1cccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)n1 |r| Show InChI InChI=1S/C30H35N5O6S/c1-21-8-5-12-27(32-21)31-18-6-13-28(36)33-23-16-14-22(15-17-23)20-25(30(38)39)34-29(37)26-11-7-19-35(26)42(40,41)24-9-3-2-4-10-24/h2-5,8-10,12,14-17,25-26H,6-7,11,13,18-20H2,1H3,(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 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))	BDBM50199410 (CHEMBL3933968 | US10131658, Compound 205) Show SMILES Cc1cccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)n1 |r| Show InChI InChI=1S/C30H35N5O6S/c1-21-8-5-12-27(32-21)31-18-6-13-28(36)33-23-16-14-22(15-17-23)20-25(30(38)39)34-29(37)26-11-7-19-35(26)42(40,41)24-9-3-2-4-10-24/h2-5,8-10,12,14-17,25-26H,6-7,11,13,18-20H2,1H3,(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 Similars	Article PubMed	n/a	n/a	200	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