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BDBM50231481 3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-1H-pyrrol-2-yl)phenyl)benzamide::3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide::3-bromo-N-{4-[1-(2-guanidino-2-oxo-ethyl)-5-phenyl-1H-pyrrol-2-yl]-phenyl}-benzamide::CHEMBL252189

SMILES: NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1

InChI Key: InChIKey=XWWAMKGNSKOVNS-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50231481   
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 2 (BACE2)


(Homo sapiens (human))
BDBM50231481
PNG
(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
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Article
PubMed
n/an/a 500n/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
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50231481
PNG
(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
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n/an/a 5.60E+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))
BDBM50231481
PNG
(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
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n/an/a 600n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


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


(Homo sapiens (human))
BDBM50231481
PNG
(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
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n/an/a 2.10E+3n/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
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50231481
PNG
(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
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PubMed
n/an/a 600n/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)