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BDBM50166097 CHEMBL424826::N-{3-[(5R,11S,14S,16aR)-5-(4-Hydroxy-benzyl)-11-naphthalen-2-ylmethyl-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-14-yl]-propyl}-guanidine

SMILES: NC(=N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O

InChI Key: InChIKey=RZVVSRYTCCIQJG-QUAHOIDUSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50166097   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166097
PNG
(CHEMBL424826 | N-{3-[(5R,11S,14S,16aR)-5-(4-Hydrox...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C35H42N8O6/c36-35(37)38-15-3-7-26-32(47)42-27(19-22-9-12-23-5-1-2-6-24(23)17-22)31(46)39-20-30(45)40-28(18-21-10-13-25(44)14-11-21)34(49)43-16-4-8-29(43)33(48)41-26/h1-2,5-6,9-14,17,26-29,44H,3-4,7-8,15-16,18-20H2,(H,39,46)(H,40,45)(H,41,48)(H,42,47)(H4,36,37,38)/t26-,27-,28+,29+/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 420n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells


J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair