BDBM16886 (3S)-3-({1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-[(2S)-2-[1-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]hexanamido]propanoic acid::Nle-D-I - based peptidomimetic ligand, 19

SMILES: CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(N)=O

InChI Key: InChIKey=ULJSHANIGCJZOT-QKDODKLFSA-N

Data: 1 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 1 hit for monomerid = 16886   

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 alpha4beta1 (VLA-4) (Homo sapiens (Human))	BDBM16886 ((3S)-3-({1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-met...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C35H47N7O8/c1-5-6-11-25(38-28(43)19-22-14-16-23(17-15-22)37-34(50)40-24-12-8-7-10-21(24)2)31(47)39-26(20-29(44)45)32(48)41-35(3,4)33(49)42-18-9-13-27(42)30(36)46/h7-8,10,12,14-17,25-27H,5-6,9,11,13,18-20H2,1-4H3,(H2,36,46)(H,38,43)(H,39,47)(H,41,48)(H,44,45)(H2,37,40,50)/t25-,26-,27-/m0/s1	PDB B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair