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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 = 'BDBM50403815'   
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))
BDBM50403815
PNG
(CHEMBL2370133)
Show SMILES [H][C@@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#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]
Show InChI InChI=1S/C87H135N31O17S2/c1-48-69(121)116-66(78(130)112-62(82(134)135)22-12-40-105-87(99)100)46-136-137-47-67(117-77(129)65(45-51-24-29-52-14-2-3-15-53(52)42-51)113-74(126)59(20-10-38-103-85(95)96)107-70(122)56(90)16-8-36-101-83(91)92)79(131)114-63(43-49-25-30-54(119)31-26-49)75(127)110-60(21-11-39-104-86(97)98)72(124)108-57(17-4-6-34-88)73(125)111-61(18-5-7-35-89)81(133)118-41-13-23-68(118)80(132)115-64(44-50-27-32-55(120)33-28-50)76(128)109-58(71(123)106-48)19-9-37-102-84(93)94/h2-3,14-15,24-33,42,48,56-68,119-120H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,106,123)(H,107,122)(H,108,124)(H,109,128)(H,110,127)(H,111,125)(H,112,130)(H,113,126)(H,114,131)(H,115,132)(H,116,121)(H,117,129)(H,134,135)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)/t48-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/an/a 16n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)


BindingDB Entry DOI: 10.7270/Q2988866
More data for this
Ligand-Target Pair