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BDBM50060418 5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-indole-1-carboxylic acid pyridin-3-ylamide::CHEMBL276140::SB 221284

SMILES: CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F

InChI Key: InChIKey=OQZOXHCRSXYSPM-UHFFFAOYSA-N

Data: 6 KI  10 IC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50060418   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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PubMed
2.19n/an/an/an/an/an/an/an/a



Vernalis Research

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 370: 114-23 (2004)


Article DOI: 10.1007/s00210-004-0951-4
BindingDB Entry DOI: 10.7270/Q2M32TBD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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2.45n/an/an/an/an/an/an/an/a



Vernalis Research

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 370: 114-23 (2004)


Article DOI: 10.1007/s00210-004-0951-4
BindingDB Entry DOI: 10.7270/Q2M32TBD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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2.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand


J Med Chem 41: 1598-612 (1998)


Article DOI: 10.1021/jm970741j
BindingDB Entry DOI: 10.7270/Q2WM1H48
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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13n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT as radioligand


J Med Chem 41: 1598-612 (1998)


Article DOI: 10.1021/jm970741j
BindingDB Entry DOI: 10.7270/Q2WM1H48
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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398n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand


J Med Chem 41: 1598-612 (1998)


Article DOI: 10.1021/jm970741j
BindingDB Entry DOI: 10.7270/Q2WM1H48
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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550n/an/an/an/an/an/an/an/a



Vernalis Research

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 370: 114-23 (2004)


Article DOI: 10.1007/s00210-004-0951-4
BindingDB Entry DOI: 10.7270/Q2M32TBD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human Cytochrome P450 2C9 at 100 uM


J Med Chem 40: 3494-6 (1997)


Article DOI: 10.1021/jm970424c
BindingDB Entry DOI: 10.7270/Q2PG1QTG
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a 13n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human Cytochrome P450 1A2 at 500 uM


J Med Chem 40: 3494-6 (1997)


Article DOI: 10.1021/jm970424c
BindingDB Entry DOI: 10.7270/Q2PG1QTG
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human cytochrome P450 2C19


J Med Chem 43: 1123-34 (2000)

Checked by Author
Article DOI: 10.1021/jm990388c
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human Cytochrome P450 19A1 at 100 uM


J Med Chem 40: 3494-6 (1997)


Article DOI: 10.1021/jm970424c
BindingDB Entry DOI: 10.7270/Q2PG1QTG
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a 110n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human cytochrome P450 2D6


J Med Chem 43: 1123-34 (2000)

Checked by Author
Article DOI: 10.1021/jm990388c
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a 13n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human cytochrome P450 1A2


J Med Chem 43: 1123-34 (2000)

Checked by Author
Article DOI: 10.1021/jm990388c
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human cytochrome P450 2C9


J Med Chem 43: 1123-34 (2000)

Checked by Author
Article DOI: 10.1021/jm990388c
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human Cytochrome P450 3A at 100 uM


J Med Chem 40: 3494-6 (1997)


Article DOI: 10.1021/jm970424c
BindingDB Entry DOI: 10.7270/Q2PG1QTG
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a 110n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human Cytochrome P450 2D6 at 10 uM


J Med Chem 40: 3494-6 (1997)


Article DOI: 10.1021/jm970424c
BindingDB Entry DOI: 10.7270/Q2PG1QTG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human cytochrome P450 3A4


J Med Chem 43: 1123-34 (2000)

Checked by Author
Article DOI: 10.1021/jm990388c
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair