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BDBM171468 US9085576, 102::US9611261, Example 102

SMILES: NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCc3cocn3)cn2)ccc1Cl

InChI Key: InChIKey=NREWQVSXVYBIHS-RYOBDQCFNA-N

Data: 4 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 4 hits for monomerid = 171468   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM171468
PNG
(US9085576, 102 | US9611261, Example 102)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCc3cocn3)cn2)ccc1Cl
Show InChI InChI=1/C21H17ClF2N6O4/c22-14-2-1-10(3-12(14)21(19(23)24)13-4-16(13)34-20(25)30-21)29-18(31)15-5-27-17(6-26-15)33-8-11-7-32-9-28-11/h1-3,5-7,9,13,16,19H,4,8H2,(H2,25,30)(H,29,31)/t13-,16+,21+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 35.6n/an/an/an/a4.2n/a



Amgen Inc

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171468
PNG
(US9085576, 102 | US9611261, Example 102)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCc3cocn3)cn2)ccc1Cl
Show InChI InChI=1/C21H17ClF2N6O4/c22-14-2-1-10(3-12(14)21(19(23)24)13-4-16(13)34-20(25)30-21)29-18(31)15-5-27-17(6-26-15)33-8-11-7-32-9-28-11/h1-3,5-7,9,13,16,19H,4,8H2,(H2,25,30)(H,29,31)/t13-,16+,21+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
US Patent
n/an/a 5.92E+5n/an/an/an/an/an/a



Amgen Inc

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9611261 (2017)


Article DOI: 10.1021/jm050578p
BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171468
PNG
(US9085576, 102 | US9611261, Example 102)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCc3cocn3)cn2)ccc1Cl
Show InChI InChI=1/C21H17ClF2N6O4/c22-14-2-1-10(3-12(14)21(19(23)24)13-4-16(13)34-20(25)30-21)29-18(31)15-5-27-17(6-26-15)33-8-11-7-32-9-28-11/h1-3,5-7,9,13,16,19H,4,8H2,(H2,25,30)(H,29,31)/t13-,16+,21+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
US Patent
n/an/a 35.6n/an/an/an/an/an/a



Amgen Inc

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9611261 (2017)


Article DOI: 10.1021/jm050578p
BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171468
PNG
(US9085576, 102 | US9611261, Example 102)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCc3cocn3)cn2)ccc1Cl
Show InChI InChI=1/C21H17ClF2N6O4/c22-14-2-1-10(3-12(14)21(19(23)24)13-4-16(13)34-20(25)30-21)29-18(31)15-5-27-17(6-26-15)33-8-11-7-32-9-28-11/h1-3,5-7,9,13,16,19H,4,8H2,(H2,25,30)(H,29,31)/t13-,16+,21+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 5.92E+5n/an/an/an/a3.5n/a



Amgen Inc

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair