BDBM50217022 CHEMBL388207::O-((S)-1-((2S,3R)-2-(2-((S)-2-((S)-6-amino-2-(2-(naphthalen-2-yloxy)acetamido)hexanamido)-3-methylbutanamido)acetamido)-3-hydroxybutanoyl)pyrrolidin-2-yl)methyl cyclopropylcarbamothioate

SMILES: CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1COC(=S)NC1CC1

InChI Key: InChIKey=CRQNZENSIYETIC-DAKCEEIASA-N

Data: 1 Kd

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 = 50217022   

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
T-cell surface antigen CD4 (Homo sapiens (Human))	BDBM50217022 (CHEMBL388207 | O-((S)-1-((2S,3R)-2-(2-((S)-2-((S)-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1COC(=S)NC1CC1 Show InChI InChI=1S/C38H55N7O8S/c1-23(2)33(44-35(49)30(12-6-7-17-39)42-32(48)22-52-29-16-13-25-9-4-5-10-26(25)19-29)36(50)40-20-31(47)43-34(24(3)46)37(51)45-18-8-11-28(45)21-53-38(54)41-27-14-15-27/h4-5,9-10,13,16,19,23-24,27-28,30,33-34,46H,6-8,11-12,14-15,17-18,20-22,39H2,1-3H3,(H,40,50)(H,41,54)(H,42,48)(H,43,47)(H,44,49)/t24-,28+,30+,33+,34+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Binding affinity to CD4 by SPR assay				J Med Chem 50: 3482-8 (2007) Article DOI: 10.1021/jm070206b BindingDB Entry DOI: 10.7270/Q2Q2412N
					More data for this Ligand-Target Pair