BDBM50363982 CHEMBL1949889

SMILES: [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6](-[#8])=O)-[#6]-[#6]-[#7](-[#6]-[#6](-[#8])=O)-[#6]-[#6]-[#7](-[#6]-[#6](-[#8])=O)-[#6]-[#6]-2)-[#6](=O)-[#7]-[#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=NXFNBOOFOKGEFL-OQXDTDKJSA-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 = 50363982   

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))	BDBM50363982 (CHEMBL1949889) Show SMILES [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6](-[#8])=O)-[#6]-[#6]-[#7](-[#6]-[#6](-[#8])=O)-[#6]-[#6]-[#7](-[#6]-[#6](-[#8])=O)-[#6]-[#6]-2)-[#6](=O)-[#7]-[#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/C102H140N26O24/c1-123-80(97(149)119-73(18-10-38-110-101(103)104)95(147)121-75(52-65-23-29-67-14-5-7-16-69(67)48-65)92(144)114-57-86(135)117-78(99(123)151)50-63-25-31-71(129)32-26-63)20-12-36-107-84(133)55-112-83(132)54-77(116-82(131)22-4-3-9-35-109-88(137)59-125-40-42-126(60-89(138)139)44-46-128(62-91(142)143)47-45-127(43-41-125)61-90(140)141)94(146)113-56-85(134)108-37-13-21-81-98(150)120-74(19-11-39-111-102(105)106)96(148)122-76(53-66-24-30-68-15-6-8-17-70(68)49-66)93(145)115-58-87(136)118-79(100(152)124(81)2)51-64-27-33-72(130)34-28-64/h5-8,14-17,23-34,48-49,73-81,129-130H,3-4,9-13,18-22,35-47,50-62H2,1-2H3,(H,107,133)(H,108,134)(H,109,137)(H,112,132)(H,113,146)(H,114,144)(H,115,145)(H,116,131)(H,117,135)(H,118,136)(H,119,149)(H,120,150)(H,121,147)(H,122,148)(H,138,139)(H,140,141)(H,142,143)(H4,103,104,110)(H4,105,106,111)/t73-,74-,75-,76-,77-,78+,79+,80+,81+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	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