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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2807.2
BDBM50534142

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this display   
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))
BDBM50534142
PNG
(CHEMBL4435545)
Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C127H212N34O37/c1-77(2)64-87(131)110(173)144-72-105(168)146-80(7)109(172)156-98(73-162)118(181)153-95(67-82-70-143-88-22-9-8-20-85(82)88)115(178)154-96(68-83-71-137-76-145-83)116(179)150-92(26-17-39-142-127(135)136)125(188)161-43-19-27-101(161)121(184)155-97(69-106(169)170)117(180)148-90(24-11-14-36-129)111(174)139-40-46-191-50-54-195-59-63-198-61-57-194-53-49-190-45-34-104(167)147-89(108(132)171)23-12-15-37-138-103(166)33-44-189-48-52-193-56-60-197-62-58-196-55-51-192-47-41-140-112(175)91(25-16-38-141-126(133)134)149-114(177)94(66-81-29-31-84(165)32-30-81)152-119(182)99(74-163)157-113(176)93(65-78(3)4)151-120(183)100(75-164)158-123(186)107(79(5)6)159-122(185)102-28-18-42-160(102)124(187)86(130)21-10-13-35-128/h8-9,20,22,29-32,70-71,76-80,86-87,89-102,107,143,162-165H,10-19,21,23-28,33-69,72-75,128-131H2,1-7H3,(H2,132,171)(H,137,145)(H,138,166)(H,139,174)(H,140,175)(H,144,173)(H,146,168)(H,147,167)(H,148,180)(H,149,177)(H,150,179)(H,151,183)(H,152,182)(H,153,181)(H,154,178)(H,155,184)(H,156,172)(H,157,176)(H,158,186)(H,159,185)(H,169,170)(H4,133,134,141)(H4,135,136,142)/t80-,86+,87-,89+,90-,91+,92-,93+,94+,95-,96-,97-,98-,99+,100+,101-,102+,107+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 747n/an/an/an/an/an/a



Upstate Medical University

Curated by ChEMBL


Assay Description
Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay


Bioorg Med Chem 24: 5393-5399 (2016)


Article DOI: 10.1016/j.bmc.2016.08.062
BindingDB Entry DOI: 10.7270/Q24M982P
More data for this
Ligand-Target Pair