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BDBM50396260 CHEMBL2172324

SMILES: CCOC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12

InChI Key: InChIKey=RWKNRLGOICGALE-PSWAGMNNSA-N

Data: 3 IC50

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 3 hits for monomerid = 50396260   
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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396260
PNG
(CHEMBL2172324)
Show SMILES CCOC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:8.11,5.4,(52,-15.71,;50.49,-15.39,;50.01,-13.93,;48.51,-13.61,;47.48,-14.76,;48.03,-12.15,;46.52,-11.83,;46.04,-10.37,;47.07,-9.22,;48.58,-9.53,;49.06,-11,;46.59,-7.76,;47.49,-6.5,;49.03,-6.49,;49.8,-5.15,;49.02,-3.83,;51.34,-5.15,;52.11,-6.47,;53.65,-6.47,;54.41,-5.13,;53.63,-3.79,;52.09,-3.81,;46.58,-5.25,;45.1,-5.74,;43.77,-4.98,;42.44,-5.75,;42.44,-7.29,;41.1,-8.06,;39.77,-7.29,;39.77,-5.75,;38.44,-4.98,;37.11,-5.74,;37.1,-7.28,;38.43,-8.06,;43.77,-8.06,;45.11,-7.29,)|
Show InChI InChI=1S/C29H36N4O3/c1-2-36-28(35)23-12-14-24(15-13-23)33-26-19-21(20-32-17-7-4-8-18-32)11-16-25(26)30-29(33)31-27(34)22-9-5-3-6-10-22/h3,5-6,9-11,16,19,23-24H,2,4,7-8,12-15,17-18,20H2,1H3,(H,30,31,34)/t23-,24+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 18n/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
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50396260
PNG
(CHEMBL2172324)
Show SMILES CCOC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:8.11,5.4,(52,-15.71,;50.49,-15.39,;50.01,-13.93,;48.51,-13.61,;47.48,-14.76,;48.03,-12.15,;46.52,-11.83,;46.04,-10.37,;47.07,-9.22,;48.58,-9.53,;49.06,-11,;46.59,-7.76,;47.49,-6.5,;49.03,-6.49,;49.8,-5.15,;49.02,-3.83,;51.34,-5.15,;52.11,-6.47,;53.65,-6.47,;54.41,-5.13,;53.63,-3.79,;52.09,-3.81,;46.58,-5.25,;45.1,-5.74,;43.77,-4.98,;42.44,-5.75,;42.44,-7.29,;41.1,-8.06,;39.77,-7.29,;39.77,-5.75,;38.44,-4.98,;37.11,-5.74,;37.1,-7.28,;38.43,-8.06,;43.77,-8.06,;45.11,-7.29,)|
Show InChI InChI=1S/C29H36N4O3/c1-2-36-28(35)23-12-14-24(15-13-23)33-26-19-21(20-32-17-7-4-8-18-32)11-16-25(26)30-29(33)31-27(34)22-9-5-3-6-10-22/h3,5-6,9-11,16,19,23-24H,2,4,7-8,12-15,17-18,20H2,1H3,(H,30,31,34)/t23-,24+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.12E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met 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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396260
PNG
(CHEMBL2172324)
Show SMILES CCOC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:8.11,5.4,(52,-15.71,;50.49,-15.39,;50.01,-13.93,;48.51,-13.61,;47.48,-14.76,;48.03,-12.15,;46.52,-11.83,;46.04,-10.37,;47.07,-9.22,;48.58,-9.53,;49.06,-11,;46.59,-7.76,;47.49,-6.5,;49.03,-6.49,;49.8,-5.15,;49.02,-3.83,;51.34,-5.15,;52.11,-6.47,;53.65,-6.47,;54.41,-5.13,;53.63,-3.79,;52.09,-3.81,;46.58,-5.25,;45.1,-5.74,;43.77,-4.98,;42.44,-5.75,;42.44,-7.29,;41.1,-8.06,;39.77,-7.29,;39.77,-5.75,;38.44,-4.98,;37.11,-5.74,;37.1,-7.28,;38.43,-8.06,;43.77,-8.06,;45.11,-7.29,)|
Show InChI InChI=1S/C29H36N4O3/c1-2-36-28(35)23-12-14-24(15-13-23)33-26-19-21(20-32-17-7-4-8-18-32)11-16-25(26)30-29(33)31-27(34)22-9-5-3-6-10-22/h3,5-6,9-11,16,19,23-24H,2,4,7-8,12-15,17-18,20H2,1H3,(H,30,31,34)/t23-,24+
PDB

KEGG

UniProtKB/SwissProt

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