BDBM50398989 CHEMBL2179710

SMILES: NC(=O)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O

InChI Key: InChIKey=XSWHWVYBODETDD-XFTNXAEASA-N

Data: 1 EC50

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 = 50398989   

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
C-X-C chemokine receptor type 4 (CXCR4) (Homo sapiens (Human))	BDBM50398989 (CHEMBL2179710) Show SMILES NC(=O)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O |r| Show InChI InChI=1S/C36H45N9O8/c37-35(52)39-15-3-7-26-32(49)43-27(8-4-16-40-36(38)53)33(50)45-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(48)41-20-30(47)42-29(34(51)44-26)18-21-10-13-25(46)14-11-21/h1-2,5-6,9-14,17,26-29,46H,3-4,7-8,15-16,18-20H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H3,37,39,52)(H3,38,40,53)/t26-,27-,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
University of Troms£ Curated by ChEMBL					Assay Description Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...				J Med Chem 55: 10287-91 (2012) Article DOI: 10.1021/jm300926y BindingDB Entry DOI: 10.7270/Q23779T3
					More data for this Ligand-Target Pair