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BDBM50203306 CHEMBL219113::benzyl 4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidine-1-carboxylate

SMILES: O=C(OCc1ccccc1)N1CCC(CNc2nncs2)CC1

InChI Key: InChIKey=JRLRJUXCVXQXRI-UHFFFAOYSA-N

Data: 1 KI  3 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 4 hits for monomerid = 50203306   
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
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50203306
PNG
(CHEMBL219113 | benzyl 4-[(1,3,4-thiadiazol-2-ylami...)
Show SMILES O=C(OCc1ccccc1)N1CCC(CNc2nncs2)CC1
Show InChI InChI=1S/C16H20N4O2S/c21-16(22-11-14-4-2-1-3-5-14)20-8-6-13(7-9-20)10-17-15-19-18-12-23-15/h1-5,12-13H,6-11H2,(H,17,19)
PDB
MMDB

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Article
PubMed
190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells


J Med Chem 50: 807-19 (2007)


Article DOI: 10.1021/jm060983w
BindingDB Entry DOI: 10.7270/Q2FX7944
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50203306
PNG
(CHEMBL219113 | benzyl 4-[(1,3,4-thiadiazol-2-ylami...)
Show SMILES O=C(OCc1ccccc1)N1CCC(CNc2nncs2)CC1
Show InChI InChI=1S/C16H20N4O2S/c21-16(22-11-14-4-2-1-3-5-14)20-8-6-13(7-9-20)10-17-15-19-18-12-23-15/h1-5,12-13H,6-11H2,(H,17,19)
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Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


J Med Chem 50: 807-19 (2007)


Article DOI: 10.1021/jm060983w
BindingDB Entry DOI: 10.7270/Q2FX7944
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50203306
PNG
(CHEMBL219113 | benzyl 4-[(1,3,4-thiadiazol-2-ylami...)
Show SMILES O=C(OCc1ccccc1)N1CCC(CNc2nncs2)CC1
Show InChI InChI=1S/C16H20N4O2S/c21-16(22-11-14-4-2-1-3-5-14)20-8-6-13(7-9-20)10-17-15-19-18-12-23-15/h1-5,12-13H,6-11H2,(H,17,19)
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Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes


J Med Chem 50: 807-19 (2007)


Article DOI: 10.1021/jm060983w
BindingDB Entry DOI: 10.7270/Q2FX7944
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50203306
PNG
(CHEMBL219113 | benzyl 4-[(1,3,4-thiadiazol-2-ylami...)
Show SMILES O=C(OCc1ccccc1)N1CCC(CNc2nncs2)CC1
Show InChI InChI=1S/C16H20N4O2S/c21-16(22-11-14-4-2-1-3-5-14)20-8-6-13(7-9-20)10-17-15-19-18-12-23-15/h1-5,12-13H,6-11H2,(H,17,19)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 50: 807-19 (2007)


Article DOI: 10.1021/jm060983w
BindingDB Entry DOI: 10.7270/Q2FX7944
More data for this
Ligand-Target Pair