BDBM50199197 CHEMBL3923968::US10131658, Compound 11

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1

InChI Key: InChIKey=NBFYQDLZBZGXPB-ZEQRLZLVSA-N

Data: 7 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 7 hits for monomerid = 50199197   

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/ITGB3 (Homo sapiens (Human))	BDBM50199197 (CHEMBL3923968 | US10131658, Compound 11) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:17| Show InChI InChI=1S/C28H36N6O6S/c35-25(10-4-5-15-29-28-30-16-17-31-28)32-21-13-11-20(12-14-21)19-23(27(37)38)33-26(36)24-9-6-18-34(24)41(39,40)22-7-2-1-3-8-22/h1-3,7-8,11-14,23-24H,4-6,9-10,15-19H2,(H,32,35)(H,33,36)(H,37,38)(H2,29,30,31)/t23-,24-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL 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
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of human integrin alphaVbeta3-mediated human SW480 cell adhesion to fibrinogen preincubated for 15 to 30 mins followed by 60 min incubatio...				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 beta-8 (Homo sapiens (Human))	BDBM50199197 (CHEMBL3923968 | US10131658, Compound 11) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:17| Show InChI InChI=1S/C28H36N6O6S/c35-25(10-4-5-15-29-28-30-16-17-31-28)32-21-13-11-20(12-14-21)19-23(27(37)38)33-26(36)24-9-6-18-34(24)41(39,40)22-7-2-1-3-8-22/h1-3,7-8,11-14,23-24H,4-6,9-10,15-19H2,(H,32,35)(H,33,36)(H,37,38)(H2,29,30,31)/t23-,24-/m0/s1	PDB UniProtKB/SwissProt 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
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of human integrin alphaVbeta8-mediated human SNB19 cell adhesion to recombinant human TGFbeta1 LAP preincubated for 15 to 30 mins followed...				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
ITGAV/ITGB1 (Homo sapiens (Human))	BDBM50199197 (CHEMBL3923968 | US10131658, Compound 11) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:17| Show InChI InChI=1S/C28H36N6O6S/c35-25(10-4-5-15-29-28-30-16-17-31-28)32-21-13-11-20(12-14-21)19-23(27(37)38)33-26(36)24-9-6-18-34(24)41(39,40)22-7-2-1-3-8-22/h1-3,7-8,11-14,23-24H,4-6,9-10,15-19H2,(H,32,35)(H,33,36)(H,37,38)(H2,29,30,31)/t23-,24-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.310	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))	BDBM50199197 (CHEMBL3923968 | US10131658, Compound 11) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:17| Show InChI InChI=1S/C28H36N6O6S/c35-25(10-4-5-15-29-28-30-16-17-31-28)32-21-13-11-20(12-14-21)19-23(27(37)38)33-26(36)24-9-6-18-34(24)41(39,40)22-7-2-1-3-8-22/h1-3,7-8,11-14,23-24H,4-6,9-10,15-19H2,(H,32,35)(H,33,36)(H,37,38)(H2,29,30,31)/t23-,24-/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
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50199197 (CHEMBL3923968 | US10131658, Compound 11) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:17| Show InChI InChI=1S/C28H36N6O6S/c35-25(10-4-5-15-29-28-30-16-17-31-28)32-21-13-11-20(12-14-21)19-23(27(37)38)33-26(36)24-9-6-18-34(24)41(39,40)22-7-2-1-3-8-22/h1-3,7-8,11-14,23-24H,4-6,9-10,15-19H2,(H,32,35)(H,33,36)(H,37,38)(H2,29,30,31)/t23-,24-/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
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of human integrin alpha5beta1-mediated human SW480 cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubati...				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
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50199197 (CHEMBL3923968 | US10131658, Compound 11) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:17| Show InChI InChI=1S/C28H36N6O6S/c35-25(10-4-5-15-29-28-30-16-17-31-28)32-21-13-11-20(12-14-21)19-23(27(37)38)33-26(36)24-9-6-18-34(24)41(39,40)22-7-2-1-3-8-22/h1-3,7-8,11-14,23-24H,4-6,9-10,15-19H2,(H,32,35)(H,33,36)(H,37,38)(H2,29,30,31)/t23-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank 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 human wild type integrin alphaVbeta5-mediated human SW480 cell adhesion to vitronectin preincubated for 15 to 30 mins followed by 60 mi...				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
ITGAV/ITGB1 (Homo sapiens (Human))	BDBM50199197 (CHEMBL3923968 | US10131658, Compound 11) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:17| Show InChI InChI=1S/C28H36N6O6S/c35-25(10-4-5-15-29-28-30-16-17-31-28)32-21-13-11-20(12-14-21)19-23(27(37)38)33-26(36)24-9-6-18-34(24)41(39,40)22-7-2-1-3-8-22/h1-3,7-8,11-14,23-24H,4-6,9-10,15-19H2,(H,32,35)(H,33,36)(H,37,38)(H2,29,30,31)/t23-,24-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.316	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