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BDBM50330259 CHEMBL1236391::N-(3-(methylthio)-1-phenyl-1H-indazol-6-yl)piperidine-4-carboxamide::N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidine-4-carboxamide::US8822447, 6

SMILES: CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12

InChI Key: InChIKey=DHDKYDLNUPJXFQ-UHFFFAOYSA-N

Data: 8 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50330259   
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
Ketohexokinase


(Homo sapiens (Human))
BDBM50330259
PNG
(CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
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n/an/a 590n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50330259
PNG
(CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


J Med Chem 53: 7979-91 (2010)


Article DOI: 10.1021/jm100677s
BindingDB Entry DOI: 10.7270/Q2Z038D4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50330259
PNG
(CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4


J Med Chem 53: 7979-91 (2010)


Article DOI: 10.1021/jm100677s
BindingDB Entry DOI: 10.7270/Q2Z038D4
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50330259
PNG
(CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
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n/an/a 330n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50330259
PNG
(CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19


J Med Chem 53: 7979-91 (2010)


Article DOI: 10.1021/jm100677s
BindingDB Entry DOI: 10.7270/Q2Z038D4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50330259
PNG
(CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


J Med Chem 53: 7979-91 (2010)


Article DOI: 10.1021/jm100677s
BindingDB Entry DOI: 10.7270/Q2Z038D4
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50330259
PNG
(CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
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n/an/a 8.13E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 53: 7979-91 (2010)


Article DOI: 10.1021/jm100677s
BindingDB Entry DOI: 10.7270/Q2Z038D4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50330259
PNG
(CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


J Med Chem 53: 7979-91 (2010)


Article DOI: 10.1021/jm100677s
BindingDB Entry DOI: 10.7270/Q2Z038D4
More data for this
Ligand-Target Pair