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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'ALK tyrosine kinase receptor' and Ligand = 'BDBM50396261'   
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


(Homo sapiens (Human))
BDBM50396261
PNG
(CHEMBL2172323)
Show SMILES COC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:7.10,4.3,(20.54,-15.02,;22.01,-14.55,;22.33,-13.04,;21.19,-12.01,;23.79,-12.57,;24.12,-11.06,;25.58,-10.59,;26.73,-11.62,;26.41,-13.13,;24.94,-13.6,;28.19,-11.14,;29.43,-12.04,;29.44,-13.58,;30.78,-14.35,;32.11,-13.58,;30.78,-15.89,;29.45,-16.66,;29.45,-18.2,;30.78,-18.97,;32.12,-18.2,;32.12,-16.65,;30.68,-11.14,;30.2,-9.67,;30.97,-8.34,;30.19,-7.01,;28.65,-7.02,;27.86,-5.69,;28.62,-4.35,;30.17,-4.35,;30.93,-3.02,;30.15,-1.68,;28.61,-1.69,;27.84,-3.03,;27.89,-8.36,;28.66,-9.68,)|
Show InChI InChI=1S/C28H34N4O3/c1-35-27(34)22-11-13-23(14-12-22)32-25-18-20(19-31-16-6-3-7-17-31)10-15-24(25)29-28(32)30-26(33)21-8-4-2-5-9-21/h2,4-5,8-10,15,18,22-23H,3,6-7,11-14,16-17,19H2,1H3,(H,29,30,33)/t22-,23+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396261
PNG
(CHEMBL2172323)
Show SMILES COC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:7.10,4.3,(20.54,-15.02,;22.01,-14.55,;22.33,-13.04,;21.19,-12.01,;23.79,-12.57,;24.12,-11.06,;25.58,-10.59,;26.73,-11.62,;26.41,-13.13,;24.94,-13.6,;28.19,-11.14,;29.43,-12.04,;29.44,-13.58,;30.78,-14.35,;32.11,-13.58,;30.78,-15.89,;29.45,-16.66,;29.45,-18.2,;30.78,-18.97,;32.12,-18.2,;32.12,-16.65,;30.68,-11.14,;30.2,-9.67,;30.97,-8.34,;30.19,-7.01,;28.65,-7.02,;27.86,-5.69,;28.62,-4.35,;30.17,-4.35,;30.93,-3.02,;30.15,-1.68,;28.61,-1.69,;27.84,-3.03,;27.89,-8.36,;28.66,-9.68,)|
Show InChI InChI=1S/C28H34N4O3/c1-35-27(34)22-11-13-23(14-12-22)32-25-18-20(19-31-16-6-3-7-17-31)10-15-24(25)29-28(32)30-26(33)21-8-4-2-5-9-21/h2,4-5,8-10,15,18,22-23H,3,6-7,11-14,16-17,19H2,1H3,(H,29,30,33)/t22-,23+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 54n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK Tyr1604 phosphorylation by cell based assay


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)