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BDBM136739 US10231967, Example 119::US8865911, 20e

SMILES: CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1

InChI Key: InChIKey=XSPYGYYSPGDIRH-SCTJWGJOSA-N

Data: 7 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 7 hits for monomerid = 136739   
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))
BDBM136739
PNG
(US10231967, Example 119 | US8865911, 20e)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1
Show InChI InChI=1S/C23H25ClN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.30n/an/an/an/a9.2n/a



Astrazeneca AB

US Patent


Assay Description
TR-FRET AssayThe beta-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human beta-Secretase (AA 1-AA...


US Patent US8865911 (2014)


BindingDB Entry DOI: 10.7270/Q2T72G4T
More data for this
Ligand-Target Pair
Beta-Secretase (AA 1-460)


(Homo sapiens (Human))
BDBM136739
PNG
(US10231967, Example 119 | US8865911, 20e)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1
Show InChI InChI=1S/C23H25ClN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23?
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.30n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The β-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human β-Secretase (AA 1-AA 460) was...


US Patent US10231967 (2019)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM136739
PNG
(US10231967, Example 119 | US8865911, 20e)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1
Show InChI InChI=1S/C23H25ClN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23?
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 0.670n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140 C. at a ...


US Patent US10231967 (2019)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM136739
PNG
(US10231967, Example 119 | US8865911, 20e)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1
Show InChI InChI=1S/C23H25ClN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23?
PDB
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US Patent
n/an/a 0.970n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140 C. at a ...


US Patent US10231967 (2019)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM136739
PNG
(US10231967, Example 119 | US8865911, 20e)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1
Show InChI InChI=1S/C23H25ClN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23?
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 0.570n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140 C. at a ...


US Patent US10231967 (2019)

More data for this
Ligand-Target Pair
Beta-Secretase (AA 1-460)


(Homo sapiens (Human))
BDBM136739
PNG
(US10231967, Example 119 | US8865911, 20e)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1
Show InChI InChI=1S/C23H25ClN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23?
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 23n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The β-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human β-Secretase (AA 1-AA 460) was...


US Patent US10231967 (2019)

More data for this
Ligand-Target Pair
Beta-Secretase (AA 1-460)


(Homo sapiens (Human))
BDBM136739
PNG
(US10231967, Example 119 | US8865911, 20e)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1
Show InChI InChI=1S/C23H25ClN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23?
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.10n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The β-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human β-Secretase (AA 1-AA 460) was...


US Patent US10231967 (2019)

More data for this
Ligand-Target Pair