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PDB code 4NP3

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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
CD44 antigen

  (131/149 = 88%)
(Homo sapiens)
BDBM50008917
PNG
(CHEMBL3237627)
Show SMILES Cc1nc[nH]c1CN1CCc2cccc(N)c2C1
Show InChI InChI=1S/C14H18N4/c1-10-14(17-9-16-10)8-18-6-5-11-3-2-4-13(15)12(11)7-18/h2-4,9H,5-8,15H2,1H3,(H,16,17)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 3.50E+6n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hyaluronan binding domain of CD44 binding to immobilized polymeric hyaluronan by surface plasmon resonance assay


J Med Chem 57: 2714-25 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CD44 antigen

  (131/149 = 88%)
(Homo sapiens)
BDBM50008917
PNG
(CHEMBL3237627)
Show SMILES Cc1nc[nH]c1CN1CCc2cccc(N)c2C1
Show InChI InChI=1S/C14H18N4/c1-10-14(17-9-16-10)8-18-6-5-11-3-2-4-13(15)12(11)7-18/h2-4,9H,5-8,15H2,1H3,(H,16,17)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 4.00E+5n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay


J Med Chem 57: 2714-25 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CD44 antigen

  (149/149 = 100%)
(Mus musculus)
BDBM50008917
PNG
(CHEMBL3237627)
Show SMILES Cc1nc[nH]c1CN1CCc2cccc(N)c2C1
Show InChI InChI=1S/C14H18N4/c1-10-14(17-9-16-10)8-18-6-5-11-3-2-4-13(15)12(11)7-18/h2-4,9H,5-8,15H2,1H3,(H,16,17)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 5.00E+5n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay


J Med Chem 57: 2714-25 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output