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BDBM50400892 CHEMBL2205054

SMILES: Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C

InChI Key: InChIKey=KOCIMJYSVMTYIG-UHFFFAOYSA-N

Data: 2 KI  6 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 8 hits for monomerid = 50400892   
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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33n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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53n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectro...


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 3.40E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 2.60E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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PC cid
PC sid
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Article
PubMed
n/an/a 5.80n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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PubMed
n/an/a 120n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptomsomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair