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BDBM50418086 THIOTEPA::Thioplex

SMILES: S=P(N1CC1)(N1CC1)N1CC1

InChI Key: InChIKey=FOCVUCIESVLUNU-UHFFFAOYSA-N

Data: 4 KI  6 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 10 hits for monomerid = 50418086   
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
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
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2.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


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


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
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MCE
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3.80E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B1


(Rattus norvegicus)
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
PDB

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3.10E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 2B1


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
PDB

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5.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
PDB

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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
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MCE
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PC cid
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Article
PubMed
n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
PDB

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MCE
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Article
PubMed
n/an/a>1.35E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...


Toxicol Sci 118: 485-500 (2010)


Article DOI: 10.1093/toxsci/kfq269
BindingDB Entry DOI: 10.7270/Q26Q20JN
More data for this
Ligand-Target Pair