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BDBM50396247 CHEMBL2172336

SMILES: CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCCCC3C(O)=O)cc12

InChI Key: InChIKey=YPQNZRUJRKDKHB-GKEUUDCFSA-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 = 50396247   
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))
BDBM50396247
PNG
(CHEMBL2172336)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCCCC3C(O)=O)cc12 |r,wU:9.12,6.5,(19.89,-53.73,;18.39,-53.42,;17.91,-51.95,;17.36,-54.56,;15.85,-54.25,;14.82,-55.39,;15.37,-52.78,;13.86,-52.46,;13.39,-51.01,;14.42,-49.86,;15.92,-50.17,;16.4,-51.63,;13.93,-48.4,;14.84,-47.14,;16.38,-47.13,;17.14,-45.79,;16.36,-44.46,;18.68,-45.78,;19.45,-47.11,;20.99,-47.1,;21.76,-45.76,;23.3,-45.75,;20.97,-44.43,;19.43,-44.45,;13.92,-45.89,;12.45,-46.38,;11.11,-45.61,;9.78,-46.39,;9.78,-47.93,;8.45,-48.7,;7.11,-47.93,;7.11,-46.39,;5.79,-45.62,;4.45,-46.38,;4.44,-47.92,;5.78,-48.7,;5.77,-50.24,;4.44,-51.01,;7.1,-51.02,;11.11,-48.7,;12.45,-47.93,)|
Show InChI InChI=1S/C31H38FN5O4/c1-19(2)33-28(38)22-9-13-24(14-10-22)37-27-17-20(18-36-16-4-3-5-26(36)30(40)41)6-15-25(27)34-31(37)35-29(39)21-7-11-23(32)12-8-21/h6-8,11-12,15,17,19,22,24,26H,3-5,9-10,13-14,16,18H2,1-2H3,(H,33,38)(H,40,41)(H,34,35,39)/t22-,24+,26?
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396247
PNG
(CHEMBL2172336)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCCCC3C(O)=O)cc12 |r,wU:9.12,6.5,(19.89,-53.73,;18.39,-53.42,;17.91,-51.95,;17.36,-54.56,;15.85,-54.25,;14.82,-55.39,;15.37,-52.78,;13.86,-52.46,;13.39,-51.01,;14.42,-49.86,;15.92,-50.17,;16.4,-51.63,;13.93,-48.4,;14.84,-47.14,;16.38,-47.13,;17.14,-45.79,;16.36,-44.46,;18.68,-45.78,;19.45,-47.11,;20.99,-47.1,;21.76,-45.76,;23.3,-45.75,;20.97,-44.43,;19.43,-44.45,;13.92,-45.89,;12.45,-46.38,;11.11,-45.61,;9.78,-46.39,;9.78,-47.93,;8.45,-48.7,;7.11,-47.93,;7.11,-46.39,;5.79,-45.62,;4.45,-46.38,;4.44,-47.92,;5.78,-48.7,;5.77,-50.24,;4.44,-51.01,;7.1,-51.02,;11.11,-48.7,;12.45,-47.93,)|
Show InChI InChI=1S/C31H38FN5O4/c1-19(2)33-28(38)22-9-13-24(14-10-22)37-27-17-20(18-36-16-4-3-5-26(36)30(40)41)6-15-25(27)34-31(37)35-29(39)21-7-11-23(32)12-8-21/h6-8,11-12,15,17,19,22,24,26H,3-5,9-10,13-14,16,18H2,1-2H3,(H,33,38)(H,40,41)(H,34,35,39)/t22-,24+,26?
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 144n/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