BDBM50383781 CHEMBL2030813

SMILES: OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl

InChI Key: InChIKey=BDFHRUNNBXEXIG-IBGZPJMESA-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 = 50383781   

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
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50383781 (CHEMBL2030813) Show SMILES OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl |r| Show InChI InChI=1S/C23H21Cl2N3O4/c24-17-4-3-5-18(25)21(17)22(29)28-19(23(30)31)14-15-7-9-16(10-8-15)32-13-12-27-20-6-1-2-11-26-20/h1-11,19H,12-14H2,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion				Bioorg Med Chem Lett 22: 4117-21 (2012) Article DOI: 10.1016/j.bmcl.2012.04.061 BindingDB Entry DOI: 10.7270/Q2M61M8P
					More data for this Ligand-Target Pair
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50383781 (CHEMBL2030813) Show SMILES OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl |r| Show InChI InChI=1S/C23H21Cl2N3O4/c24-17-4-3-5-18(25)21(17)22(29)28-19(23(30)31)14-15-7-9-16(10-8-15)32-13-12-27-20-6-1-2-11-26-20/h1-11,19H,12-14H2,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion				Bioorg Med Chem Lett 22: 4111-6 (2012) Article DOI: 10.1016/j.bmcl.2012.04.063 BindingDB Entry DOI: 10.7270/Q26W9C3R
					More data for this Ligand-Target Pair
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50383781 (CHEMBL2030813) Show SMILES OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl |r| Show InChI InChI=1S/C23H21Cl2N3O4/c24-17-4-3-5-18(25)21(17)22(29)28-19(23(30)31)14-15-7-9-16(10-8-15)32-13-12-27-20-6-1-2-11-26-20/h1-11,19H,12-14H2,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Binding affinity to integrin alpha5beta1				Bioorg Med Chem Lett 22: 4111-6 (2012) Article DOI: 10.1016/j.bmcl.2012.04.063 BindingDB Entry DOI: 10.7270/Q26W9C3R
					More data for this Ligand-Target Pair
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50383781 (CHEMBL2030813) Show SMILES OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl |r| Show InChI InChI=1S/C23H21Cl2N3O4/c24-17-4-3-5-18(25)21(17)22(29)28-19(23(30)31)14-15-7-9-16(10-8-15)32-13-12-27-20-6-1-2-11-26-20/h1-11,19H,12-14H2,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Binding affinity to integrin alpha5beta1				Bioorg Med Chem Lett 22: 4117-21 (2012) Article DOI: 10.1016/j.bmcl.2012.04.061 BindingDB Entry DOI: 10.7270/Q2M61M8P
					More data for this Ligand-Target Pair