Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2619.1 BDBM50379094

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))	BDBM50379094 (CHEMBL2012532) Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-1)-[#6](-[#8])=O |r| Show InChI InChI=1S/C119H192N38O25S2/c1-66(2)56-85(148-107(174)90(63-159)153-111(178)95(67(3)4)155-110(177)93-34-20-54-156(93)112(179)77(124)24-7-11-45-120)103(170)152-89(62-158)98(165)135-48-14-10-28-84(114(181)182)147-96(163)73-61-94(162)78(29-16-50-137-116(127)128)141-99(166)81(31-18-52-139-118(131)132)144-105(172)87(59-69-38-43-75(161)44-39-69)151-109(176)92-33-21-55-157(92)113(180)83(27-9-13-47-122)146-101(168)79(26-8-12-46-121)143-100(167)82(32-19-53-140-119(133)134)145-104(171)86(58-68-36-41-74(160)42-37-68)150-108(175)91(65-184-183-64-73)154-106(173)88(60-70-35-40-71-22-5-6-23-72(71)57-70)149-102(169)80(30-17-51-138-117(129)130)142-97(164)76(123)25-15-49-136-115(125)126/h5-6,22-23,35-44,57,66-67,73,76-93,95,158-161H,7-21,24-34,45-56,58-65,120-124H2,1-4H3,(H,135,165)(H,141,166)(H,142,164)(H,143,167)(H,144,172)(H,145,171)(H,146,168)(H,147,163)(H,148,174)(H,149,169)(H,150,175)(H,151,176)(H,152,170)(H,153,178)(H,154,173)(H,155,177)(H,181,182)(H4,125,126,136)(H4,127,128,137)(H4,129,130,138)(H4,131,132,139)(H4,133,134,140)/t73-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,95-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28.3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting				ACS Med Chem Lett 2: 597-602 (2011) Article DOI: 10.1021/ml200084n BindingDB Entry DOI: 10.7270/Q2W096XP
					More data for this Ligand-Target Pair