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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 358.3
BDBM50512420

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

Found 4 hits 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
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50512420
PNG
(CHEMBL4469681)
Show SMILES NC(=O)c1c(N)nn2cc(cnc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Show InChI InChI=1S/C17H16F2N6O/c18-9-3-4-12(19)11(6-9)13-2-1-5-24(13)10-7-22-17-14(16(21)26)15(20)23-25(17)8-10/h3-4,6-8,13H,1-2,5H2,(H2,20,23)(H2,21,26)/t13-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<1n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N- terminal GST-tagged human TRKA cytoplasmic domain (436 to 790 end residues) using TK peptide as substrate after 60 mins by HTRF assa...


Eur J Med Chem 175: 129-148 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.053
BindingDB Entry DOI: 10.7270/Q25M691T
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM50512420
PNG
(CHEMBL4469681)
Show SMILES NC(=O)c1c(N)nn2cc(cnc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Show InChI InChI=1S/C17H16F2N6O/c18-9-3-4-12(19)11(6-9)13-2-1-5-24(13)10-7-22-17-14(16(21)26)15(20)23-25(17)8-10/h3-4,6-8,13H,1-2,5H2,(H2,20,23)(H2,21,26)/t13-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N- terminal GST-tagged human TRKC catalytic domain (456 to 825 end residues) expressed in baculovirus expression system using TK peptid...


Eur J Med Chem 175: 129-148 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.053
BindingDB Entry DOI: 10.7270/Q25M691T
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM50512420
PNG
(CHEMBL4469681)
Show SMILES NC(=O)c1c(N)nn2cc(cnc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Show InChI InChI=1S/C17H16F2N6O/c18-9-3-4-12(19)11(6-9)13-2-1-5-24(13)10-7-22-17-14(16(21)26)15(20)23-25(17)8-10/h3-4,6-8,13H,1-2,5H2,(H2,20,23)(H2,21,26)/t13-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N- terminal GST-tagged human TRKB cytoplasmic domain (456 to 822 end residues) expressed in baculovirus expression system using TK pept...


Eur J Med Chem 175: 129-148 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.053
BindingDB Entry DOI: 10.7270/Q25M691T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50512420
PNG
(CHEMBL4469681)
Show SMILES NC(=O)c1c(N)nn2cc(cnc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Show InChI InChI=1S/C17H16F2N6O/c18-9-3-4-12(19)11(6-9)13-2-1-5-24(13)10-7-22-17-14(16(21)26)15(20)23-25(17)8-10/h3-4,6-8,13H,1-2,5H2,(H2,20,23)(H2,21,26)/t13-/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human JAK2 catalytic domain (826 to 1132 end residues) expressed in baculovirus expression system using TK peptid...


Eur J Med Chem 175: 129-148 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.053
BindingDB Entry DOI: 10.7270/Q25M691T
More data for this
Ligand-Target Pair