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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4' and Ligand = 'BDBM50379092'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50379092
PNG
(CHEMBL2012530)
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@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#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])=O)-[#6](=O)-[#6]-1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C134H212N42O29S2/c1-74(2)63-96(166-121(196)102(71-178)172-125(200)107(75(3)4)174-124(199)105-36-21-61-175(105)126(201)87(139)25-7-11-51-135)115(190)171-101(70-177)120(195)168-97(65-76-38-45-83(179)46-39-76)116(191)160-89(31-17-56-153-130(142)143)110(185)151-54-14-10-29-95(128(203)204)165-108(183)82-69-106(182)88(30-16-60-157-134(150)205)158-111(186)92(33-19-58-155-132(146)147)162-118(193)99(67-78-42-49-85(181)50-43-78)170-123(198)104-35-22-62-176(104)127(202)94(28-9-13-53-137)164-113(188)90(27-8-12-52-136)161-112(187)93(34-20-59-156-133(148)149)163-117(192)98(66-77-40-47-84(180)48-41-77)169-122(197)103(73-207-206-72-82)173-119(194)100(68-79-37-44-80-23-5-6-24-81(80)64-79)167-114(189)91(32-18-57-154-131(144)145)159-109(184)86(138)26-15-55-152-129(140)141/h5-6,23-24,37-50,64,74-75,82,86-105,107,177-181H,7-22,25-36,51-63,65-73,135-139H2,1-4H3,(H,151,185)(H,158,186)(H,159,184)(H,160,191)(H,161,187)(H,162,193)(H,163,192)(H,164,188)(H,165,183)(H,166,196)(H,167,189)(H,168,195)(H,169,197)(H,170,198)(H,171,190)(H,172,200)(H,173,194)(H,174,199)(H,203,204)(H4,140,141,152)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H3,150,157,205)/t82-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,107-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21.7n/an/an/an/an/an/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