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PDB code 2IS0

Compile Data Set for Download or QSAR

Similar Ligands in BindingDB*

Found 4 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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 (BACE)

  (402/404 > 99%)
(Homo sapiens (Human))
BDBM16039
PNG
(3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/s2
PDB
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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 138n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)

  (402/404 > 99%)
(Homo sapiens (Human))
BDBM16039
PNG
(3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/s2
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UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 344n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)

  (402/404 > 99%)
(Homo sapiens (Human))
BDBM16039
PNG
(3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/s2
PDB
MMDB

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B.MOAD
antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 430n/an/an/an/a4.537



Merck Research Laboratories



Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)

  (402/404 > 99%)
(Homo sapiens (Human))
BDBM16038
PNG
(3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-N-[(...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C28H34FN3O5S/c1-20(23-9-11-25(29)12-10-23)31-27(34)24-13-22(14-26(15-24)32(2)38(3,35)36)17-37-19-28(30,18-33)16-21-7-5-4-6-8-21/h4-15,20,33H,16-19,30H2,1-3H3,(H,31,34)/t20-,28+/s2
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antibodypedia
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PC sid
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Article
PubMed
n/an/a 1.37E+3n/an/an/an/a4.537



Merck Research Laboratories



Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


Citation and Details
More data for this
Ligand-Target Pair

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