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BDBM16753 2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl]-1H-pyrrol-1-yl]-N-(diaminomethylidene)acetamide::Acylguanidine, 7c::CHEMBL253237::N-{2-[2-[4-(4-Acetyl-phenoxy)-phenyl]-5-(2-chloro-phenyl)-pyrrol-1-yl]-acetyl}-guanidine

SMILES: CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1

InChI Key: InChIKey=MIEKBLPHNQZVQQ-UHFFFAOYSA-N

Data: 9 IC50

PDB links: 1 PDB ID matches this monomer.

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 9 hits for monomerid = 16753   
Target
(Institution)
LigandTarget
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 (BACE)


(Homo sapiens (Human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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n/an/a 160n/an/an/an/a4.522



Wyeth Research



Assay Description
A homogenous, continuous fluorescence resonance energy transfer (FRET) assay was used to assess compound inhibition of enzyme based on the cleavage o...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2 (BACE2)


(Homo sapiens (human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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PubMed
n/an/a 3.20E+3n/an/an/an/a4.522



Wyeth Research



Assay Description
A homogenous, continuous fluorescence resonance energy transfer (FRET) assay was used to assess compound inhibition of enzyme based on the cleavage o...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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n/an/a 8.20E+3n/an/an/an/a4.522



Wyeth Research



Assay Description
A homogenous, continuous fluorescence resonance energy transfer (FRET) assay was used to assess compound inhibition of enzyme based on the cleavage o...


Citation and Details
More data for this
Ligand-Target Pair
Pepsin


(Homo sapiens (human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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n/an/a>5.00E+4n/an/an/an/a4.522



Wyeth Research



Assay Description
A homogenous, continuous fluorescence resonance energy transfer (FRET) assay was used to assess compound inhibition of enzyme based on the cleavage o...


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


(Homo sapiens (Human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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n/an/a 700n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


(Homo sapiens (Human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as reduction of total cellular amyloid beta formation by ELISA


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


(Homo sapiens (Human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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PubMed
n/an/a 700n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2 (BACE2)


(Homo sapiens (human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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PubMed
n/an/a 2.30E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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PubMed
n/an/a 1.89E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Citation and Details
More data for this
Ligand-Target Pair