null

SMILES CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(O)=O

InChI Key InChIKey=XIURVHNZVLADCM-IUODEOHRSA-N

PDB links: 3 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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 16 hits for monomerid = 82898   

TargetSolute carrier family 22 member 8(Homo sapiens (Human))
Kyorin University School of Medicine

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKi:  40nMAssay Description:TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT3-expressing S2 cellsMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2N87C2CPubMedDrugBank
TargetSolute carrier family 22 member 11(Homo sapiens (Human))
Kyorin University School of Medicine

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKi:  200nMAssay Description:TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT4-expressing S2 cellsMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2N87C2CPubMedDrugBank
TargetSolute carrier family 22 member 6(Homo sapiens (Human))
Kyorin University School of Medicine

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKi:  220nMAssay Description:TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cellsMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2N87C2CPubMedDrugBank
TargetSolute carrier family 22 member 8(Rattus norvegicus)
Kyorin University School of Medicine

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKi:  4.80E+4nMAssay Description:TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT3-expressing S2 cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2SN0CV2PubMed
TargetSolute carrier family 22 member 6(Rattus norvegicus)
Kyorin University School of Medicine

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKi:  2.90E+5nMAssay Description:TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytesMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2H41SJQPubMed
TargetSolute carrier family 22 member 6(Rattus norvegicus)
Kyorin University School of Medicine

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKi:  5.30E+5nMAssay Description:TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2SN0CV2PubMed
TargetSolute carrier family 15 member 2(Rattus norvegicus)
Biozentrum of the Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKi:  8.30E+6nMAssay Description:TP_TRANSPORTER: inhibition of Gly-Sar uptake (pH6.0) in SKPT cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2TT4S7HPubMed
TargetSolute carrier family 15 member 2(Homo sapiens (Human))
Universit£ degli Studi di Milano

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKi:  8.30E+6nMAssay Description:Binding affinity to human PepT2 in SKTP cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2MP549PPubMedDrugBank
TargetSolute carrier family 15 member 1(Homo sapiens (Human))
Biozentrum of the Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKi: >1.00E+7nMAssay Description:TP_TRANSPORTER: inhibition of Gly-Sar uptake (pH6.0) in Caco-2 cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2TT4S7HPubMedDrugBank
TargetSolute carrier family 15 member 1(Homo sapiens (Human))
Biozentrum of the Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKi: >1.00E+7nMAssay Description:Binding affinity against membrane transport protein PEPT1 in human Caco-2 cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2Q24116PubMedDrugBank
TargetSolute carrier family 22 member 8(Mus musculus)
Wilkes University

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataIC50: 3.33E+4nMAssay Description:Inhibition of mouse OAT3 expressed in CHO cells assessed as inhibition of fluorescein uptake over 20 minsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2TF003WPubMed
TargetN-acetyltransferase domain-containing protein(Pseudomonas aeruginosa)
University of Virginia

LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataKd:  1.69E+4nMpH: 7.5 T: 2°CAssay Description:Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (MicroCal). Preparations of purified pr...More data for this Ligand-Target Pair
TargetSolute carrier family 22 member 7(Homo sapiens (Human))
Kyorin University School of Medicine

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataIC50: 1.41E+6nMAssay Description:TP_TRANSPORTER: inhibition of PGF2alpha in OAT2-S2 cellsMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2CC11SXPubMedDrugBank
TargetSolute carrier family 22 member 7(Rattus norvegicus)
Kyorin University School of Medicine

Curated by ChEMBL
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataIC50: 1.50E+6nMAssay Description:TP_TRANSPORTER: inhibition of PGF2alpha in OAT2-S2 cellsMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2CC11SXPubMed
TargetCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1(Homo sapiens (Human))
Burnham Center for Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataIC50: 2.79E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2V986KMPCBioAssay
TargetDNA (cytosine-5)-methyltransferase 1(Homo sapiens (Human))
Burnham Center for Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)copy SMILEScopy InChI
Affinity DataIC50: 7.28E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2NC5ZRNPCBioAssay

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 82898   

SyringePNGBDBM82898((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...)
ITC DataΔG°: -6.53kcal/mole −TΔS°: 3.93kcal/mole ΔH°: -10.5kcal/mole logk: 6.12E+4
pH: 7.5 T: 25.00°C