BDBM50199411 CHEMBL3951678::US10131658, Compound 87

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1

InChI Key: InChIKey=AJZHUKFTTKIGAR-GOTSBHOMSA-N

Data: 4 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 4 hits for monomerid = 50199411   

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-1 (Homo sapiens (Human))	BDBM50199411 (CHEMBL3951678 | US10131658, Compound 87) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:16| Show InChI InChI=1S/C27H34N6O6S/c34-24(9-4-14-28-27-29-15-16-30-27)31-20-12-10-19(11-13-20)18-22(26(36)37)32-25(35)23-8-5-17-33(23)40(38,39)21-6-2-1-3-7-21/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2,(H,31,34)(H,32,35)(H,36,37)(H2,28,29,30)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.130	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 alpha-5/beta-1 [T112H] (Homo sapiens (Human))	BDBM50199411 (CHEMBL3951678 | US10131658, Compound 87) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:16| Show InChI InChI=1S/C27H34N6O6S/c34-24(9-4-14-28-27-29-15-16-30-27)31-20-12-10-19(11-13-20)18-22(26(36)37)32-25(35)23-8-5-17-33(23)40(38,39)21-6-2-1-3-7-21/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2,(H,31,34)(H,32,35)(H,36,37)(H2,28,29,30)/t22-,23-/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	<10	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
Integrin alpha-5/beta-1 [T112H] (Homo sapiens (Human))	BDBM50199411 (CHEMBL3951678 | US10131658, Compound 87) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:16| Show InChI InChI=1S/C27H34N6O6S/c34-24(9-4-14-28-27-29-15-16-30-27)31-20-12-10-19(11-13-20)18-22(26(36)37)32-25(35)23-8-5-17-33(23)40(38,39)21-6-2-1-3-7-21/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2,(H,31,34)(H,32,35)(H,36,37)(H2,28,29,30)/t22-,23-/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
Integrin alpha-V/beta-1 (Homo sapiens (Human))	BDBM50199411 (CHEMBL3951678 | US10131658, Compound 87) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:16| Show InChI InChI=1S/C27H34N6O6S/c34-24(9-4-14-28-27-29-15-16-30-27)31-20-12-10-19(11-13-20)18-22(26(36)37)32-25(35)23-8-5-17-33(23)40(38,39)21-6-2-1-3-7-21/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2,(H,31,34)(H,32,35)(H,36,37)(H2,28,29,30)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.126	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