BDBM50363975 CHEMBL1949740

SMILES: [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#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])=O)-[#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=LZKMNGSQYPMPGT-CUTUSASXSA-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 = 50363975   

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))	BDBM50363975 (CHEMBL1949740) Show SMILES [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#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])=O)-[#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/C85H113N17O15/c1-101-70(80(113)97-64(24-16-44-91-84(86)87)78(111)99-66(50-56-30-36-58-20-12-14-22-60(58)46-56)76(109)93-52-74(107)95-68(82(101)115)48-54-32-38-62(103)39-33-54)26-18-42-89-72(105)28-10-8-6-4-3-5-7-9-11-29-73(106)90-43-19-27-71-81(114)98-65(25-17-45-92-85(88)117)79(112)100-67(51-57-31-37-59-21-13-15-23-61(59)47-57)77(110)94-53-75(108)96-69(83(116)102(71)2)49-55-34-40-63(104)41-35-55/h12-15,20-23,30-41,46-47,64-71,103-104H,3-11,16-19,24-29,42-45,48-53H2,1-2H3,(H,89,105)(H,90,106)(H,93,109)(H,94,110)(H,95,107)(H,96,108)(H,97,113)(H,98,114)(H,99,111)(H,100,112)(H4,86,87,91)(H3,88,92,117)/t64-,65-,66-,67-,68+,69+,70+,71+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem 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