BDBM50244999 CHEMBL4094209

SMILES: C[C@H](NC(=O)CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O

InChI Key: InChIKey=VPFHAAQJNHBRGG-AGEVTBPVSA-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 = 50244999   

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 (Homo sapiens (Human))	BDBM50244999 (CHEMBL4094209) Show SMILES C[C@H](NC(=O)CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r| Show InChI InChI=1S/C38H54N12O8S2/c1-22(45-30(51)15-9-17-44-38(41)42)31(52)49-28-20-59-60-21-29(36(57)58)50-34(55)27(19-24-12-6-3-7-13-24)48-33(54)26(18-23-10-4-2-5-11-23)47-32(53)25(46-35(28)56)14-8-16-43-37(39)40/h2-7,10-13,22,25-29H,8-9,14-21H2,1H3,(H,45,51)(H,46,56)(H,47,53)(H,48,54)(H,49,52)(H,50,55)(H,57,58)(H4,39,40,43)(H4,41,42,44)/t22-,25-,26-,27-,28-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Napoli Federico II Curated by ChEMBL					Assay Description Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding				J Med Chem 61: 2910-2923 (2018) Article DOI: 10.1021/acs.jmedchem.7b01830 BindingDB Entry DOI: 10.7270/Q2G44SPB
					More data for this Ligand-Target Pair