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BDBM50231691 CHEMBL402120::N-((2S,3R)-4-((S)-1-(cyclohexylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(methylsulfonyl)benzamide

SMILES: C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1

InChI Key: InChIKey=YKYXAHIQYWIJPR-PNTFMKQHSA-N

Data: 6 IC50

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 6 hits for monomerid = 50231691   
Target/Host
(Institution)		LigandTarget/Host
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 1


(Homo sapiens (Human))		BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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n/an/a 7.70E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D

Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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n/an/a 4.18E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2

Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2

Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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Article
PubMed
n/an/a 7.70E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D

Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair