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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Monocarboxylate transporter 1' and Ligand = 'BDBM22002'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22002
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25F3N2O3S2/c1-13(2)12-27-20-17(19(29)26(3)21(27)30)18(31-10-6-9-28)16(32-20)11-14-7-4-5-8-15(14)22(23,24)25/h4-5,7-8,13,28H,6,9-12H2,1-3H3
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KEGG

UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem
PubMed
0.355n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22002
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25F3N2O3S2/c1-13(2)12-27-20-17(19(29)26(3)21(27)30)18(31-10-6-9-28)16(32-20)11-14-7-4-5-8-15(14)22(23,24)25/h4-5,7-8,13,28H,6,9-12H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.501n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair