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BDBM50140515 CHEMBL22679::[4-((S)-1-Amino-2-oxo-2-pyrrolidin-1-yl-ethyl)-cyclohexyl]-carbamic acid benzyl ester

SMILES: N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CCCC1

InChI Key: InChIKey=QUASBPFEEGUFFV-BZSNNMDCSA-N

Data: 1 KI  2 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 3 hits for monomerid = 50140515   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140515
PNG
(CHEMBL22679 | [4-((S)-1-Amino-2-oxo-2-pyrrolidin-1...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CCCC1 |wU:5.8,1.0,wD:2.7,(4.17,-4.08,;4.17,-2.53,;2.84,-1.76,;2.84,-.21,;1.5,.56,;.17,-.21,;.17,-1.76,;1.5,-2.53,;-1.18,.58,;-2.52,-.17,;-2.52,-1.74,;-3.85,.58,;-5.19,-.17,;-6.54,.58,;-7.87,-.17,;-9.21,.58,;-9.21,2.14,;-7.87,2.91,;-6.54,2.14,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;7.18,-4.05,)|
Show InChI InChI=1S/C20H29N3O3/c21-18(19(24)23-12-4-5-13-23)16-8-10-17(11-9-16)22-20(25)26-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,21H2,(H,22,25)/t16-,17-,18-/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50140515
PNG
(CHEMBL22679 | [4-((S)-1-Amino-2-oxo-2-pyrrolidin-1...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CCCC1 |wU:5.8,1.0,wD:2.7,(4.17,-4.08,;4.17,-2.53,;2.84,-1.76,;2.84,-.21,;1.5,.56,;.17,-.21,;.17,-1.76,;1.5,-2.53,;-1.18,.58,;-2.52,-.17,;-2.52,-1.74,;-3.85,.58,;-5.19,-.17,;-6.54,.58,;-7.87,-.17,;-9.21,.58,;-9.21,2.14,;-7.87,2.91,;-6.54,2.14,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;7.18,-4.05,)|
Show InChI InChI=1S/C20H29N3O3/c21-18(19(24)23-12-4-5-13-23)16-8-10-17(11-9-16)22-20(25)26-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,21H2,(H,22,25)/t16-,17-,18-/m0/s1
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n/an/a 94n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Dipeptidyl-peptidase IV


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50140515
PNG
(CHEMBL22679 | [4-((S)-1-Amino-2-oxo-2-pyrrolidin-1...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CCCC1 |wU:5.8,1.0,wD:2.7,(4.17,-4.08,;4.17,-2.53,;2.84,-1.76,;2.84,-.21,;1.5,.56,;.17,-.21,;.17,-1.76,;1.5,-2.53,;-1.18,.58,;-2.52,-.17,;-2.52,-1.74,;-3.85,.58,;-5.19,-.17,;-6.54,.58,;-7.87,-.17,;-9.21,.58,;-9.21,2.14,;-7.87,2.91,;-6.54,2.14,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;7.18,-4.05,)|
Show InChI InChI=1S/C20H29N3O3/c21-18(19(24)23-12-4-5-13-23)16-8-10-17(11-9-16)22-20(25)26-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,21H2,(H,22,25)/t16-,17-,18-/m0/s1
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PC cid
PC sid
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n/an/a 4.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair