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PDB code 3IXJ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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)

  (388/388 = 100%)
(Homo sapiens (Human))
BDBM50300187
PNG
(CHEMBL573106 | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PR...)
Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1/C43H51F2N5O9S/c1-26(2)39(43(55)46-24-28-13-9-7-10-14-28)49-42(54)38(58-5)23-37(51)36(25-59-35-21-32(44)20-33(45)22-35)48-41(53)31-17-30(18-34(19-31)50(4)60(6,56)57)40(52)47-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39,51H,23-25H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,36+,37+,38-,39+/s2
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Similars

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Article
PubMed
<1n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay


Bioorg Med Chem 18: 1711-23 (2010)

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

  (388/388 = 100%)
(Homo sapiens (Human))
BDBM50300187
PNG
(CHEMBL573106 | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PR...)
Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1/C43H51F2N5O9S/c1-26(2)39(43(55)46-24-28-13-9-7-10-14-28)49-42(54)38(58-5)23-37(51)36(25-59-35-21-32(44)20-33(45)22-35)48-41(53)31-17-30(18-34(19-31)50(4)60(6,56)57)40(52)47-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39,51H,23-25H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,36+,37+,38-,39+/s2
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PDB
Article
PubMed
n/an/a 0.320n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)

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