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BDBM50018822 CHEMBL3286812

SMILES: CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(cnc1N)-c1cccnc1OC

InChI Key: InChIKey=AMLQLZSHSQNJKQ-LLVKDONJSA-N

Data: 2 KI  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 4 hits for monomerid = 50018822   
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))
BDBM50018822
PNG
(CHEMBL3286812)
Show SMILES CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(cnc1N)-c1cccnc1OC
Show InChI InChI=1S/C20H20FN5O3/c1-11(15-9-12(21)6-7-13(15)18(27)23-2)29-20-17(22)25-10-16(26-20)14-5-4-8-24-19(14)28-3/h4-11H,1-3H3,(H2,22,25)(H,23,27)/t11-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
0.850n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...


J Med Chem 57: 4720-44 (2014)

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


(Homo sapiens (Human))
BDBM50018822
PNG
(CHEMBL3286812)
Show SMILES CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(cnc1N)-c1cccnc1OC
Show InChI InChI=1S/C20H20FN5O3/c1-11(15-9-12(21)6-7-13(15)18(27)23-2)29-20-17(22)25-10-16(26-20)14-5-4-8-24-19(14)28-3/h4-11H,1-3H3,(H2,22,25)(H,23,27)/t11-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
8.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...


J Med Chem 57: 4720-44 (2014)

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


(Homo sapiens (Human))
BDBM50018822
PNG
(CHEMBL3286812)
Show SMILES CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(cnc1N)-c1cccnc1OC
Show InChI InChI=1S/C20H20FN5O3/c1-11(15-9-12(21)6-7-13(15)18(27)23-2)29-20-17(22)25-10-16(26-20)14-5-4-8-24-19(14)28-3/h4-11H,1-3H3,(H2,22,25)(H,23,27)/t11-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA


J Med Chem 57: 4720-44 (2014)

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


(Homo sapiens (Human))
BDBM50018822
PNG
(CHEMBL3286812)
Show SMILES CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(cnc1N)-c1cccnc1OC
Show InChI InChI=1S/C20H20FN5O3/c1-11(15-9-12(21)6-7-13(15)18(27)23-2)29-20-17(22)25-10-16(26-20)14-5-4-8-24-19(14)28-3/h4-11H,1-3H3,(H2,22,25)(H,23,27)/t11-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 312n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA


J Med Chem 57: 4720-44 (2014)

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