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BDBM50396261 CHEMBL2172323

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

InChI Key: InChIKey=NFTRTTWPZBZTLY-ZRZAMGCNSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 50396261   
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
NPM/ALK (Nucleophosmin/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
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
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NPM/ALK (Nucleophosmin/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
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
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

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)

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