BDBM50192647 CHEMBL3977069

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

InChI Key: InChIKey=WPHCAUSMODTBQF-PCYMNQSWSA-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 = 50192647   

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))	BDBM50192647 (CHEMBL3977069) Show SMILES C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H]1CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r| Show InChI InChI=1S/C35H55N13O9S2/c1-18(42-29(52)22(44-20(3)49)11-7-13-40-34(36)37)27(50)47-25-16-58-59-17-26(33(56)57)48-28(51)19(2)43-31(54)24(15-21-9-5-4-6-10-21)46-30(53)23(45-32(25)55)12-8-14-41-35(38)39/h4-6,9-10,18-19,22-26H,7-8,11-17H2,1-3H3,(H,42,52)(H,43,54)(H,44,49)(H,45,55)(H,46,53)(H,47,50)(H,48,51)(H,56,57)(H4,36,37,40)(H4,38,39,41)/t18-,19-,22-,23-,24-,25+,26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Second University of Naples Curated by ChEMBL					Assay Description Inhibition of PE-conjugated-12G5 anti-CXCR4 antibody binding to CXCR4 in human CEM-CCRF cells preincubated for 30 mins followed by antibody addition ...				J Med Chem 59: 8369-80 (2016) BindingDB Entry DOI: 10.7270/Q2NZ89KJ
					More data for this Ligand-Target Pair