Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 900.0 BDBM50244998

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/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))	BDBM50244998 (CHEMBL4064541) Show SMILES C[C@H](NC(=O)[C@H](N)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/C39H57N13O8S2/c1-22(47-32(54)25(40)14-8-16-45-38(41)42)31(53)51-29-20-61-62-21-30(37(59)60)52-35(57)28(19-24-12-6-3-7-13-24)50-34(56)27(18-23-10-4-2-5-11-23)49-33(55)26(48-36(29)58)15-9-17-46-39(43)44/h2-7,10-13,22,25-30H,8-9,14-21,40H2,1H3,(H,47,54)(H,48,58)(H,49,55)(H,50,56)(H,51,53)(H,52,57)(H,59,60)(H4,41,42,45)(H4,43,44,46)/t22-,25+,26-,27-,28-,29-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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
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