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SMILES: Fc1ccc2OCCCNC(=O)c3cnn4ccc(CCc2c1)nc34

InChI Key: InChIKey=MVLCLEZORCBEHN-UHFFFAOYSA-N

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 = 374729   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM374729
PNG
(12-fluoro-5,6,7,8,14,15-hexahydro-4H-1,16- ethenop...)
Show SMILES Fc1ccc2OCCCNC(=O)c3cnn4ccc(CCc2c1)nc34
Show InChI InChI=1S/C18H17FN4O2/c19-13-3-5-16-12(10-13)2-4-14-6-8-23-17(22-14)15(11-21-23)18(24)20-7-1-9-25-16/h3,5-6,8,10-11H,1-2,4,7,9H2,(H,20,24)
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/an/a 1.90n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...


J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM374729
PNG
(12-fluoro-5,6,7,8,14,15-hexahydro-4H-1,16- ethenop...)
Show SMILES Fc1ccc2OCCCNC(=O)c3cnn4ccc(CCc2c1)nc34
Show InChI InChI=1S/C18H17FN4O2/c19-13-3-5-16-12(10-13)2-4-14-6-8-23-17(22-14)15(11-21-23)18(24)20-7-1-9-25-16/h3,5-6,8,10-11H,1-2,4,7,9H2,(H,20,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/a 28n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...


US Patent US10618912 (2020)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM374729
PNG
(12-fluoro-5,6,7,8,14,15-hexahydro-4H-1,16- ethenop...)
Show SMILES Fc1ccc2OCCCNC(=O)c3cnn4ccc(CCc2c1)nc34
Show InChI InChI=1S/C18H17FN4O2/c19-13-3-5-16-12(10-13)2-4-14-6-8-23-17(22-14)15(11-21-23)18(24)20-7-1-9-25-16/h3,5-6,8,10-11H,1-2,4,7,9H2,(H,20,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/a 1.90n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...


US Patent US10618912 (2020)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM374729
PNG
(12-fluoro-5,6,7,8,14,15-hexahydro-4H-1,16- ethenop...)
Show SMILES Fc1ccc2OCCCNC(=O)c3cnn4ccc(CCc2c1)nc34
Show InChI InChI=1S/C18H17FN4O2/c19-13-3-5-16-12(10-13)2-4-14-6-8-23-17(22-14)15(11-21-23)18(24)20-7-1-9-25-16/h3,5-6,8,10-11H,1-2,4,7,9H2,(H,20,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/a 28n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...


J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair