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BDBM85509 CAS_55142-85-3::NSC_5472::Ticlopidine

SMILES: Clc1ccccc1CN1CCc2sccc2C1

InChI Key: InChIKey=PHWBOXQYWZNQIN-UHFFFAOYSA-N

Data: 6 KI  10 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 16 hits for monomerid = 85509   
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
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 measured by bupropion hydroxylation using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 measured by bupropion hydroxylation using recombinant CYP2B6


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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3.30E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP2C19


J Med Chem 55: 4896-933 (2012)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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>1.00E+4n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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>1.00E+4n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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8.70E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2C19 measured by 5-hydroxylation of 2-aroylthiophenes


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 3.27E+4n/an/an/an/an/an/a



School of Life Science and Technology, Tongji University, 1239 Si Ping Road, Shanghai 200092, China.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone substrate by LC-MS/MS method


Drug Metab Dispos 41: 60-71 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 600n/an/an/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP2B6 by P450-Glo luminescence assay


J Med Chem 59: 4601-10 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 1.30E+3n/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis


J Med Chem 59: 3340-52 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 3.11E+4n/an/an/an/an/an/a



School of Life Science and Technology, Tongji University, 1239 Si Ping Road, Shanghai 200092, China.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide substrate by LC-MS/MS method


Drug Metab Dispos 41: 60-71 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 2.84E+4n/an/an/an/an/an/a



School of Life Science and Technology, Tongji University, 1239 Si Ping Road, Shanghai 200092, China.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using omeprazole substrate by LC-MS/MS method


Drug Metab Dispos 41: 60-71 (2012)

More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 4.90E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)

More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 7.40E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 4.80E+3n/an/an/an/an/an/a



School of Life Science and Technology, Tongji University, 1239 Si Ping Road, Shanghai 200092, China.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using bufuralol substrate by LC-MS/MS method


Drug Metab Dispos 41: 60-71 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 8.59E+3n/an/an/an/an/an/a



School of Life Science and Technology, Tongji University, 1239 Si Ping Road, Shanghai 200092, China.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin substrate by LC-MS/MS method


Drug Metab Dispos 41: 60-71 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 2.18E+4n/an/an/an/an/an/a



School of Life Science and Technology, Tongji University, 1239 Si Ping Road, Shanghai 200092, China.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method


Drug Metab Dispos 41: 60-71 (2012)

More data for this
Ligand-Target Pair