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PDB code 3U6A

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1

  (389/389 = 100%)
(Homo sapiens (Human))
BDBM50359198
PNG
(CHEMBL1923160)
Show SMILES CN1CC(N)=N[C@@](C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/m1/s1
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Article
PubMed
n/an/a 36n/an/an/an/an/an/a



Research Informatics& Integrative Genomics

Curated by ChEMBL


Assay Description
Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay


Bioorg Med Chem Lett 21: 7255-60 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (389/389 = 100%)
(Homo sapiens (Human))
BDBM50359198
PNG
(CHEMBL1923160)
Show SMILES CN1CC(N)=N[C@@](C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
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Article
PubMed
n/an/a 37n/an/an/an/an/an/a



Research Informatics& Integrative Genomics

Curated by ChEMBL


Assay Description
Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay


Bioorg Med Chem Lett 21: 7255-60 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (389/389 = 100%)
(Homo sapiens (Human))
BDBM50359196
PNG
(CHEMBL1923158)
Show SMILES CN1CC(N)=NC(C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)
PDB
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UniProtKB/SwissProt

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GoogleScholar
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Article
PubMed
n/an/a 78n/an/an/an/an/an/a



Research Informatics& Integrative Genomics

Curated by ChEMBL


Assay Description
Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay


Bioorg Med Chem Lett 21: 7255-60 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (389/389 = 100%)
(Homo sapiens (Human))
BDBM50359196
PNG
(CHEMBL1923158)
Show SMILES CN1CC(N)=NC(C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 98n/an/an/an/an/an/a



Research Informatics& Integrative Genomics

Curated by ChEMBL


Assay Description
Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay


Bioorg Med Chem Lett 21: 7255-60 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (389/389 = 100%)
(Homo sapiens (Human))
BDBM50359198
PNG
(CHEMBL1923160)
Show SMILES CN1CC(N)=N[C@@](C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 324n/an/an/an/an/an/a



Research Informatics& Integrative Genomics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectr...


Bioorg Med Chem Lett 21: 7255-60 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (389/389 = 100%)
(Homo sapiens (Human))
BDBM50359196
PNG
(CHEMBL1923158)
Show SMILES CN1CC(N)=NC(C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 447n/an/an/an/an/an/a



Research Informatics& Integrative Genomics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectr...


Bioorg Med Chem Lett 21: 7255-60 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output