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BDBM50140517 CHEMBL283368::N-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-cyclohexyl]-2-trifluoromethyl-benzamide

SMILES: N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccccc1C(F)(F)F)C(=O)N1CCSC1

InChI Key: InChIKey=RIZTTWNWHUZNED-XEZPLFJOSA-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 = 50140517   
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))
BDBM50140517
PNG
(CHEMBL283368 | N-[4-((S)-1-Amino-2-oxo-2-thiazolid...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccccc1C(F)(F)F)C(=O)N1CCSC1 |wU:5.8,1.0,wD:2.2,(3.86,-3.65,;3.86,-2.11,;2.53,-1.34,;2.53,.21,;1.2,.98,;-.13,.21,;-.13,-1.34,;1.2,-2.11,;-1.49,1,;-2.82,.23,;-2.82,-1.31,;-4.15,1,;-4.15,2.56,;-5.48,3.33,;-6.83,2.56,;-6.83,1,;-5.48,.23,;-5.48,-1.31,;-7.02,-1.31,;-3.94,-1.31,;-5.48,-2.85,;5.19,-1.34,;5.19,.21,;6.53,-2.11,;7.87,-1.34,;9.01,-2.38,;8.38,-3.76,;6.86,-3.62,)|
Show InChI InChI=1S/C19H24F3N3O2S/c20-19(21,22)15-4-2-1-3-14(15)17(26)24-13-7-5-12(6-8-13)16(23)18(27)25-9-10-28-11-25/h1-4,12-13,16H,5-11,23H2,(H,24,26)/t12-,13-,16-/m0/s1
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PC sid
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PubMed
3.90E+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 2 (DPP II)


(Homo sapiens (Human))
BDBM50140517
PNG
(CHEMBL283368 | N-[4-((S)-1-Amino-2-oxo-2-thiazolid...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccccc1C(F)(F)F)C(=O)N1CCSC1 |wU:5.8,1.0,wD:2.2,(3.86,-3.65,;3.86,-2.11,;2.53,-1.34,;2.53,.21,;1.2,.98,;-.13,.21,;-.13,-1.34,;1.2,-2.11,;-1.49,1,;-2.82,.23,;-2.82,-1.31,;-4.15,1,;-4.15,2.56,;-5.48,3.33,;-6.83,2.56,;-6.83,1,;-5.48,.23,;-5.48,-1.31,;-7.02,-1.31,;-3.94,-1.31,;-5.48,-2.85,;5.19,-1.34,;5.19,.21,;6.53,-2.11,;7.87,-1.34,;9.01,-2.38,;8.38,-3.76,;6.86,-3.62,)|
Show InChI InChI=1S/C19H24F3N3O2S/c20-19(21,22)15-4-2-1-3-14(15)17(26)24-13-7-5-12(6-8-13)16(23)18(27)25-9-10-28-11-25/h1-4,12-13,16H,5-11,23H2,(H,24,26)/t12-,13-,16-/m0/s1
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KEGG

UniProtKB/SwissProt

B.MOAD
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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50140517
PNG
(CHEMBL283368 | N-[4-((S)-1-Amino-2-oxo-2-thiazolid...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccccc1C(F)(F)F)C(=O)N1CCSC1 |wU:5.8,1.0,wD:2.2,(3.86,-3.65,;3.86,-2.11,;2.53,-1.34,;2.53,.21,;1.2,.98,;-.13,.21,;-.13,-1.34,;1.2,-2.11,;-1.49,1,;-2.82,.23,;-2.82,-1.31,;-4.15,1,;-4.15,2.56,;-5.48,3.33,;-6.83,2.56,;-6.83,1,;-5.48,.23,;-5.48,-1.31,;-7.02,-1.31,;-3.94,-1.31,;-5.48,-2.85,;5.19,-1.34,;5.19,.21,;6.53,-2.11,;7.87,-1.34,;9.01,-2.38,;8.38,-3.76,;6.86,-3.62,)|
Show InChI InChI=1S/C19H24F3N3O2S/c20-19(21,22)15-4-2-1-3-14(15)17(26)24-13-7-5-12(6-8-13)16(23)18(27)25-9-10-28-11-25/h1-4,12-13,16H,5-11,23H2,(H,24,26)/t12-,13-,16-/m0/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 67n/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