BDBM50363969 CHEMBL1949734

SMILES: [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6@H]-2-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c3ccc(-[#8])cc3)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c3ccc4ccccc4c3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6]-1=O

InChI Key: InChIKey=ATUUWCUJPAPSBQ-NHQJELGKSA-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 = 50363969   

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))	BDBM50363969 (CHEMBL1949734) Show SMILES [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6@H]-2-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c3ccc(-[#8])cc3)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c3ccc4ccccc4c3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6]-1=O |r| Show InChI InChI=1S/C77H98N18O14/c1-94-62(72(106)90-56(16-8-36-84-76(78)79)70(104)92-58(42-48-22-28-50-12-3-5-14-52(50)38-48)68(102)86-44-66(100)88-60(74(94)108)40-46-24-30-54(96)31-25-46)18-10-34-82-64(98)20-7-21-65(99)83-35-11-19-63-73(107)91-57(17-9-37-85-77(80)81)71(105)93-59(43-49-23-29-51-13-4-6-15-53(51)39-49)69(103)87-45-67(101)89-61(75(109)95(63)2)41-47-26-32-55(97)33-27-47/h3-6,12-15,22-33,38-39,56-63,96-97H,7-11,16-21,34-37,40-45H2,1-2H3,(H,82,98)(H,83,99)(H,86,102)(H,87,103)(H,88,100)(H,89,101)(H,90,106)(H,91,107)(H,92,104)(H,93,105)(H4,78,79,84)(H4,80,81,85)/t56-,57-,58-,59-,60+,61+,62+,63+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting				J Med Chem 54: 7648-62 (2011) Article DOI: 10.1021/jm2009716 BindingDB Entry DOI: 10.7270/Q23T9HQV
					More data for this Ligand-Target Pair