BDBM16877 (3S)-3-{[(2S,3S)-1-[(2S)-4-(benzyloxy)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}-3-[(2S)-2-[1-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]hexanamido]propanoic acid::Nle-D-I - based peptidomimetic ligand, 10

SMILES: CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CC(C[C@H]1C(N)=O)OCc1ccccc1

InChI Key: InChIKey=SNSHBVALSDPWLV-CHOOECMESA-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 = 16877   

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))	BDBM16877 ((3S)-3-{[(2S,3S)-1-[(2S)-4-(benzyloxy)-2-carbamoyl...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CC(C[C@H]1C(N)=O)OCc1ccccc1 |r| Show InChI InChI=1S/C44H57N7O9/c1-5-7-16-34(47-37(52)22-29-18-20-31(21-19-29)46-44(59)49-33-17-12-11-13-28(33)4)41(56)48-35(24-38(53)54)42(57)50-39(27(3)6-2)43(58)51-25-32(23-36(51)40(45)55)60-26-30-14-9-8-10-15-30/h8-15,17-21,27,32,34-36,39H,5-7,16,22-26H2,1-4H3,(H2,45,55)(H,47,52)(H,48,56)(H,50,57)(H,53,54)(H2,46,49,59)/t27?,32?,34-,35-,36-,39-/m0/s1	PDB B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	7.5	22
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