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BDBM50396252 CHEMBL2172332

SMILES: CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(Cn3cncn3)cc12

InChI Key: InChIKey=BYWLRPDLDOTCCY-GRGXKFILSA-N

Data: 2 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 2 hits for monomerid = 50396252   
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))
BDBM50396252
PNG
(CHEMBL2172332)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(Cn3cncn3)cc12 |r,wU:9.12,6.5,(41,-11.39,;39.49,-11.07,;39.02,-9.61,;38.47,-12.22,;36.96,-11.9,;35.93,-13.04,;36.48,-10.43,;34.97,-10.12,;34.49,-8.66,;35.53,-7.51,;37.03,-7.82,;37.51,-9.29,;35.04,-6.05,;35.95,-4.79,;37.49,-4.78,;38.25,-3.44,;37.47,-2.11,;39.79,-3.44,;40.56,-4.76,;42.1,-4.75,;42.86,-3.42,;44.4,-3.4,;42.08,-2.08,;40.54,-2.1,;35.03,-3.54,;33.55,-4.03,;32.22,-3.27,;30.89,-4.04,;30.89,-5.58,;29.55,-6.35,;28.22,-5.58,;28.07,-4.05,;26.56,-3.73,;25.79,-5.06,;26.82,-6.21,;32.22,-6.35,;33.56,-5.58,)|
Show InChI InChI=1S/C27H30FN7O2/c1-17(2)31-25(36)20-6-10-22(11-7-20)35-24-13-18(14-34-16-29-15-30-34)3-12-23(24)32-27(35)33-26(37)19-4-8-21(28)9-5-19/h3-5,8-9,12-13,15-17,20,22H,6-7,10-11,14H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396252
PNG
(CHEMBL2172332)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(Cn3cncn3)cc12 |r,wU:9.12,6.5,(41,-11.39,;39.49,-11.07,;39.02,-9.61,;38.47,-12.22,;36.96,-11.9,;35.93,-13.04,;36.48,-10.43,;34.97,-10.12,;34.49,-8.66,;35.53,-7.51,;37.03,-7.82,;37.51,-9.29,;35.04,-6.05,;35.95,-4.79,;37.49,-4.78,;38.25,-3.44,;37.47,-2.11,;39.79,-3.44,;40.56,-4.76,;42.1,-4.75,;42.86,-3.42,;44.4,-3.4,;42.08,-2.08,;40.54,-2.1,;35.03,-3.54,;33.55,-4.03,;32.22,-3.27,;30.89,-4.04,;30.89,-5.58,;29.55,-6.35,;28.22,-5.58,;28.07,-4.05,;26.56,-3.73,;25.79,-5.06,;26.82,-6.21,;32.22,-6.35,;33.56,-5.58,)|
Show InChI InChI=1S/C27H30FN7O2/c1-17(2)31-25(36)20-6-10-22(11-7-20)35-24-13-18(14-34-16-29-15-30-34)3-12-23(24)32-27(35)33-26(37)19-4-8-21(28)9-5-19/h3-5,8-9,12-13,15-17,20,22H,6-7,10-11,14H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/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