BDBM50110225 3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-3-(3-nitro-phenyl)-propionic acid::CHEMBL417426

SMILES: Cc1ccnc(NCCCCCCC(=O)NC(CC(O)=O)c2cccc(c2)[N+]([O-])=O)c1

InChI Key: InChIKey=QXUZEPOJJWMXPE-UHFFFAOYSA-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 = 50110225   

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-IIb/beta-3 (Homo sapiens (Human))	BDBM50110225 (3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-...) Show SMILES Cc1ccnc(NCCCCCCC(=O)NC(CC(O)=O)c2cccc(c2)[N+]([O-])=O)c1 Show InChI InChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin				J Med Chem 45: 1045-51 (2002) BindingDB Entry DOI: 10.7270/Q2RR1XJR
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50110225 (3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-...) Show SMILES Cc1ccnc(NCCCCCCC(=O)NC(CC(O)=O)c2cccc(c2)[N+]([O-])=O)c1 Show InChI InChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin				J Med Chem 45: 1045-51 (2002) BindingDB Entry DOI: 10.7270/Q2RR1XJR
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50110225 (3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-...) Show SMILES Cc1ccnc(NCCCCCCC(=O)NC(CC(O)=O)c2cccc(c2)[N+]([O-])=O)c1 Show InChI InChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6				J Med Chem 45: 1045-51 (2002) BindingDB Entry DOI: 10.7270/Q2RR1XJR
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50110225 (3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-...) Show SMILES Cc1ccnc(NCCCCCCC(=O)NC(CC(O)=O)c2cccc(c2)[N+]([O-])=O)c1 Show InChI InChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin				J Med Chem 45: 1045-51 (2002) BindingDB Entry DOI: 10.7270/Q2RR1XJR
					More data for this Ligand-Target Pair
ITGAV/ITGB6 (Homo sapiens (Human))	BDBM50110225 (3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-...) Show SMILES Cc1ccnc(NCCCCCCC(=O)NC(CC(O)=O)c2cccc(c2)[N+]([O-])=O)c1 Show InChI InChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin				J Med Chem 45: 1045-51 (2002) BindingDB Entry DOI: 10.7270/Q2RR1XJR
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50110225 (3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-...) Show SMILES Cc1ccnc(NCCCCCCC(=O)NC(CC(O)=O)c2cccc(c2)[N+]([O-])=O)c1 Show InChI InChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin				J Med Chem 45: 1045-51 (2002) BindingDB Entry DOI: 10.7270/Q2RR1XJR
					More data for this Ligand-Target Pair
ITGAV/ITGB6 (Homo sapiens (Human))	BDBM50110225 (3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-...) Show SMILES Cc1ccnc(NCCCCCCC(=O)NC(CC(O)=O)c2cccc(c2)[N+]([O-])=O)c1 Show InChI InChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin				J Med Chem 45: 1045-51 (2002) BindingDB Entry DOI: 10.7270/Q2RR1XJR
					More data for this Ligand-Target Pair