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BDBM50313800 (1R,3S)-3-(2-acetamidopropan-2-yl)-N-((2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl)cyclohexanecarboxamide::(1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide::CHEMBL1093388

SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H](C1)C(C)(C)NC(C)=O

InChI Key: InChIKey=NGUMIHCAWWHVPZ-UUORBKDVNA-N

Data: 3 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 3 hits for monomerid = 50313800   
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
Cathepsin D


(Homo sapiens (human))
BDBM50313800
PNG
((1R,3S)-3-(2-acetamidopropan-2-yl)-N-((2S,3S,5R)-6...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H](C1)C(C)(C)NC(C)=O |r|
Show InChI InChI=1/C29H47N3O4/c1-6-7-16-30-27(35)20(2)17-26(34)25(18-22-12-9-8-10-13-22)31-28(36)23-14-11-15-24(19-23)29(4,5)32-21(3)33/h8-10,12-13,20,23-26,34H,6-7,11,14-19H2,1-5H3,(H,30,35)(H,31,36)(H,32,33)/t20-,23-,24+,25+,26+/s2
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Universit£ de Montr£al

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))
BDBM50313800
PNG
((1R,3S)-3-(2-acetamidopropan-2-yl)-N-((2S,3S,5R)-6...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H](C1)C(C)(C)NC(C)=O |r|
Show InChI InChI=1/C29H47N3O4/c1-6-7-16-30-27(35)20(2)17-26(34)25(18-22-12-9-8-10-13-22)31-28(36)23-14-11-15-24(19-23)29(4,5)32-21(3)33/h8-10,12-13,20,23-26,34H,6-7,11,14-19H2,1-5H3,(H,30,35)(H,31,36)(H,32,33)/t20-,23-,24+,25+,26+/s2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


(Homo sapiens (human))
BDBM50313800
PNG
((1R,3S)-3-(2-acetamidopropan-2-yl)-N-((2S,3S,5R)-6...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H](C1)C(C)(C)NC(C)=O |r|
Show InChI InChI=1/C29H47N3O4/c1-6-7-16-30-27(35)20(2)17-26(34)25(18-22-12-9-8-10-13-22)31-28(36)23-14-11-15-24(19-23)29(4,5)32-21(3)33/h8-10,12-13,20,23-26,34H,6-7,11,14-19H2,1-5H3,(H,30,35)(H,31,36)(H,32,33)/t20-,23-,24+,25+,26+/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 370n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Citation and Details
More data for this
Ligand-Target Pair