BDBM16897 (3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}-3-{2-[1-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]-2-propylpentanamido}propanoic acid::Nle-D-I - based peptidomimetic ligand, 30

SMILES: CCCC(CCC)(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)N1CCC[C@H]1C(N)=O

InChI Key: InChIKey=LARYPLPMZLVPBC-KQUPWLLBSA-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 = 16897   

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))	BDBM16897 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCC(CCC)(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)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C39H55N7O8/c1-6-19-39(20-7-2,45-31(47)22-26-15-17-27(18-16-26)41-38(54)43-28-13-10-9-12-25(28)5)37(53)42-29(23-32(48)49)35(51)44-33(24(4)8-3)36(52)46-21-11-14-30(46)34(40)50/h9-10,12-13,15-18,24,29-30,33H,6-8,11,14,19-23H2,1-5H3,(H2,40,50)(H,42,53)(H,44,51)(H,45,47)(H,48,49)(H2,41,43,54)/t24?,29-,30-,33-/m0/s1	PDB B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	450	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