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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4' and Monomerid = 50190519   
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 (CXCR4)


(Homo sapiens (Human))
BDBM50190519
PNG
((3S)-3-cyclohexylmethyl-9-(6-phenylhexyl)-1-propyl...)
Show SMILES CCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C11CCN(CCCCCCc2ccccc2)CC1
Show InChI InChI=1S/C30H47N3O2/c1-2-20-33-28(34)27(24-26-16-10-6-11-17-26)31-29(35)30(33)18-22-32(23-19-30)21-12-4-3-7-13-25-14-8-5-9-15-25/h5,8-9,14-15,26-27H,2-4,6-7,10-13,16-24H2,1H3,(H,31,35)/t27-/m0/s1
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PC cid
PC sid
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of radio-isotope labeled SDF1-alpha binding to human recombinant CXCR4


J Med Chem 49: 4140-52 (2006)


Article DOI: 10.1021/jm060051s
BindingDB Entry DOI: 10.7270/Q2ZG6T1S
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50190519
PNG
((3S)-3-cyclohexylmethyl-9-(6-phenylhexyl)-1-propyl...)
Show SMILES CCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C11CCN(CCCCCCc2ccccc2)CC1
Show InChI InChI=1S/C30H47N3O2/c1-2-20-33-28(34)27(24-26-16-10-6-11-17-26)31-29(35)30(33)18-22-32(23-19-30)21-12-4-3-7-13-25-14-8-5-9-15-25/h5,8-9,14-15,26-27H,2-4,6-7,10-13,16-24H2,1H3,(H,31,35)/t27-/m0/s1
PDB

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UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization


J Med Chem 49: 4140-52 (2006)


Article DOI: 10.1021/jm060051s
BindingDB Entry DOI: 10.7270/Q2ZG6T1S
More data for this
Ligand-Target Pair