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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 (CXCR4)' and Ligand = 'BDBM50159214'   
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))
BDBM50159214
PNG
((2R)-2-{[(3R,6S,9R,12S,17R,20S,23R,26S,29R,34aS)-1...)
Show SMILES COc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCN=C(N)N)cc1
Show InChI InChI=1S/C81H137N33O18S2/c1-44(102-64(118)51(17-8-34-97-77(87)88)103-63(117)49(84)14-7-33-96-76(85)86)62(116)112-59-42-133-134-43-60(71(125)109-56(75(129)130)21-12-37-100-80(93)94)113-68(122)54(20-11-38-101-81(95)131)105-66(120)53(19-10-36-99-79(91)92)107-70(124)58(41-46-25-29-48(132-2)30-26-46)111-73(127)61-22-13-39-114(61)74(128)55(16-4-6-32-83)108-67(121)50(15-3-5-31-82)104-65(119)52(18-9-35-98-78(89)90)106-69(123)57(110-72(59)126)40-45-23-27-47(115)28-24-45/h23-30,44,49-61,115H,3-22,31-43,82-84H2,1-2H3,(H,102,118)(H,103,117)(H,104,119)(H,105,120)(H,106,123)(H,107,124)(H,108,121)(H,109,125)(H,110,126)(H,111,127)(H,112,116)(H,113,122)(H,129,130)(H4,85,86,96)(H4,87,88,97)(H4,89,90,98)(H4,91,92,99)(H4,93,94,100)(H3,95,101,131)/t44-,49-,50+,51-,52-,53+,54-,55-,56-,57+,58-,59+,60-,61+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.90n/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 expressed in CHO cells


J Med Chem 48: 380-91 (2005)


Article DOI: 10.1021/jm049429h
BindingDB Entry DOI: 10.7270/Q27S7N98
More data for this
Ligand-Target Pair