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BDBM50061580 CHEMBL3394057

SMILES: NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F

InChI Key: InChIKey=LEFDLEYZSDTVMO-DEOSSOPVSA-N

Data: 1 KI  3 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 = 50061580   
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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50061580
PNG
(CHEMBL3394057)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F
Show InChI InChI=1S/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
PDB
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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061580
PNG
(CHEMBL3394057)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F
Show InChI InChI=1S/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 0.900n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 25: 767-74 (2015)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061580
PNG
(CHEMBL3394057)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F
Show InChI InChI=1S/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA


Bioorg Med Chem Lett 25: 767-74 (2015)

More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50061580
PNG
(CHEMBL3394057)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F
Show InChI InChI=1S/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 660n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 25: 767-74 (2015)

More data for this
Ligand-Target Pair