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BDBM50231690 CHEMBL253060::N-((2S,3R)-4-((S)-2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide::TCMDC-138917

SMILES: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CCc2ccccc12)N1CCCC1=O

InChI Key: InChIKey=NLSNSOOHLJWWBV-OIFRRMEBSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50231690   
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))
BDBM50231690
PNG
(CHEMBL253060 | N-((2S,3R)-4-((S)-2,3-dihydro-1H-in...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CCc2ccccc12)N1CCCC1=O
Show InChI InChI=1S/C32H38N4O3/c1-2-33-25-18-24(19-26(20-25)36-16-8-13-31(36)38)32(39)35-29(17-22-9-4-3-5-10-22)30(37)21-34-28-15-14-23-11-6-7-12-27(23)28/h3-7,9-12,18-20,28-30,33-34,37H,2,8,13-17,21H2,1H3,(H,35,39)/t28-,29-,30+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 160n/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
Cathepsin D


(Homo sapiens (human))
BDBM50231690
PNG
(CHEMBL253060 | N-((2S,3R)-4-((S)-2,3-dihydro-1H-in...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CCc2ccccc12)N1CCCC1=O
Show InChI InChI=1S/C32H38N4O3/c1-2-33-25-18-24(19-26(20-25)36-16-8-13-31(36)38)32(39)35-29(17-22-9-4-3-5-10-22)30(37)21-34-28-15-14-23-11-6-7-12-27(23)28/h3-7,9-12,18-20,28-30,33-34,37H,2,8,13-17,21H2,1H3,(H,35,39)/t28-,29-,30+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.25E+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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231690
PNG
(CHEMBL253060 | N-((2S,3R)-4-((S)-2,3-dihydro-1H-in...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CCc2ccccc12)N1CCCC1=O
Show InChI InChI=1S/C32H38N4O3/c1-2-33-25-18-24(19-26(20-25)36-16-8-13-31(36)38)32(39)35-29(17-22-9-4-3-5-10-22)30(37)21-34-28-15-14-23-11-6-7-12-27(23)28/h3-7,9-12,18-20,28-30,33-34,37H,2,8,13-17,21H2,1H3,(H,35,39)/t28-,29-,30+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.72E+3n/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