BDBM50518998 CHEMBL4566518

SMILES: NC(=N)NCCC[C@@H]1NC(=O)c2cccc(c2)-c2cccc3c(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(N)=O)c[nH]c23

InChI Key: InChIKey=YXSMWBLPQBXVHA-FKBYEOEOSA-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 = 50518998   

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-3 (Homo sapiens (Human))	BDBM50518998 (CHEMBL4566518) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)c2cccc(c2)-c2cccc3c(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(N)=O)c[nH]c23 |r| Show InChI InChI=1S/C30H35N9O7/c31-26(43)21-11-17-13-35-25-18(6-2-7-19(17)25)15-4-1-5-16(10-15)27(44)38-20(8-3-9-34-30(32)33)28(45)36-14-23(40)37-22(12-24(41)42)29(46)39-21/h1-2,4-7,10,13,20-22,35H,3,8-9,11-12,14H2,(H2,31,43)(H,36,45)(H,37,40)(H,38,44)(H,39,46)(H,41,42)(H4,32,33,34)/t20-,21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Bielefeld University Curated by ChEMBL					Assay Description Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA				J Med Chem 62: 7417-7430 (2019) Article DOI: 10.1021/acs.jmedchem.9b00360
					More data for this Ligand-Target Pair
Integrin alpha-5/beta-1 (Homo sapiens (Human))	BDBM50518998 (CHEMBL4566518) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)c2cccc(c2)-c2cccc3c(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(N)=O)c[nH]c23 |r| Show InChI InChI=1S/C30H35N9O7/c31-26(43)21-11-17-13-35-25-18(6-2-7-19(17)25)15-4-1-5-16(10-15)27(44)38-20(8-3-9-34-30(32)33)28(45)36-14-23(40)37-22(12-24(41)42)29(46)39-21/h1-2,4-7,10,13,20-22,35H,3,8-9,11-12,14H2,(H2,31,43)(H,36,45)(H,37,40)(H,38,44)(H,39,46)(H,41,42)(H4,32,33,34)/t20-,21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.03E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bielefeld University Curated by ChEMBL					Assay Description Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA				J Med Chem 62: 7417-7430 (2019) Article DOI: 10.1021/acs.jmedchem.9b00360
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50518998 (CHEMBL4566518) Show SMILES NC(=N)NCCC[C@@H]1NC(=O)c2cccc(c2)-c2cccc3c(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(N)=O)c[nH]c23 |r| Show InChI InChI=1S/C30H35N9O7/c31-26(43)21-11-17-13-35-25-18(6-2-7-19(17)25)15-4-1-5-16(10-15)27(44)38-20(8-3-9-34-30(32)33)28(45)36-14-23(40)37-22(12-24(41)42)29(46)39-21/h1-2,4-7,10,13,20-22,35H,3,8-9,11-12,14H2,(H2,31,43)(H,36,45)(H,37,40)(H,38,44)(H,39,46)(H,41,42)(H4,32,33,34)/t20-,21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Bielefeld University Curated by ChEMBL					Assay Description Binding affinity to integrin alphavbeta3 receptor in human WM115 cells assessed as inhibition of cell adhesion to vitronectin after 0.5 hr by fluores...				J Med Chem 62: 7417-7430 (2019) Article DOI: 10.1021/acs.jmedchem.9b00360
					More data for this Ligand-Target Pair