BindingDB logo
myBDB logout

null

SMILES: C[C@H](NC(=O)C1CCN(CC1)C(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O

InChI Key: InChIKey=LAGQZYWTEZAJHH-PUIZYEDGSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50244996   
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


(Homo sapiens (Human))		BDBM50244996
PNG
(CHEMBL4101762)
Show SMILES C[C@H](NC(=O)C1CCN(CC1)C(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C40H56N12O8S2/c1-23(46-33(54)26-14-17-52(18-15-26)40(43)44)32(53)50-30-21-61-62-22-31(38(59)60)51-36(57)29(20-25-11-6-3-7-12-25)49-35(56)28(19-24-9-4-2-5-10-24)48-34(55)27(47-37(30)58)13-8-16-45-39(41)42/h2-7,9-12,23,26-31H,8,13-22H2,1H3,(H3,43,44)(H,46,54)(H,47,58)(H,48,55)(H,49,56)(H,50,53)(H,51,57)(H,59,60)(H4,41,42,45)/t23-,27-,28-,29-,30-,31-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair