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PDB code 3AOX

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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
ALK tyrosine kinase receptor

  (343/343 = 100%)
(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presence of 30 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor

  (343/343 = 100%)
(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
US Patent
n/an/a 5.30n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
ALK-inhibiting activity was measured by following an activity of inhibiting phosphorylation by biotinylated peptide (EGPWLEEEEEAYGWMDF). For the dete...


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

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