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 or PDB:

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)	Ligand	Target/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	pH	Temp °C
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50418086 (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem	DrugBank PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. 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) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50418086 (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem	DrugBank PubMed	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
Cytochrome P450 2B1 (Rattus norvegicus)	BDBM50418086 (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 UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem	PubMed	3.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Mechanism based inhibition of rat cytochrome P450 2B1				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50418086 (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem	DrugBank PubMed	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Mechanism based inhibition of human cytochrome P450 2B6				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50418086 (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 4 (Homo sapiens (Human))	BDBM50418086 (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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human))	BDBM50418086 (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	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50418086 (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/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 (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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50418086 (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.35E+5	n/a	n/a	n/a	n/a	n/a	n/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