BDBM82898 (6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid::(6R,7R)-3-(acetyloxymethyl)-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid::(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid::(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid::Cephalothin::MLS001048966::SMR000386987::cid_6024
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
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 |
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Solute carrier family 22 member 8 (Homo sapiens (Human)) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | DrugBank PubMed | 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyorin University School of Medicine Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT3-expressing S2 cells | Eur J Pharmacol 438: 137-42 (2002) BindingDB Entry DOI: 10.7270/Q2N87C2C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier family 22 member 11 (Homo sapiens (Human)) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | DrugBank PubMed | 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyorin University School of Medicine Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT4-expressing S2 cells | Eur J Pharmacol 438: 137-42 (2002) BindingDB Entry DOI: 10.7270/Q2N87C2C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier family 22 member 6 (Homo sapiens (Human)) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | DrugBank PubMed | 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyorin University School of Medicine Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells | Eur J Pharmacol 438: 137-42 (2002) BindingDB Entry DOI: 10.7270/Q2N87C2C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier family 22 member 8 (Rattus norvegicus) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | 4.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyorin University School of Medicine Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT3-expressing S2 cells | Life Sci 70: 1861-74 (2002) Article DOI: 10.1016/s0024-3205(02)01500-x BindingDB Entry DOI: 10.7270/Q2SN0CV2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier family 22 member 6 (Rattus norvegicus) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | PubMed | 2.90E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyorin University School of Medicine Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes | J Pharmacol Exp Ther 290: 672-7 (1999) BindingDB Entry DOI: 10.7270/Q2H41SJQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier family 22 member 6 (Rattus norvegicus) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | 5.30E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyorin University School of Medicine Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells | Life Sci 70: 1861-74 (2002) Article DOI: 10.1016/s0024-3205(02)01500-x BindingDB Entry DOI: 10.7270/Q2SN0CV2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oligopeptide transporter, kidney isoform (Rattus norvegicus) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | 8.30E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biozentrum of the Martin-Luther-University Halle-Wittenberg Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of Gly-Sar uptake (pH6.0) in SKPT cells | Eur J Pharm Biopharm 59: 17-24 (2004) Article DOI: 10.1016/j.ejpb.2004.07.008 BindingDB Entry DOI: 10.7270/Q2TT4S7H | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier family 15 member 2 (Homo sapiens (Human)) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | DrugBank Article PubMed | 8.30E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano Curated by ChEMBL | Assay Description Binding affinity to human PepT2 in SKTP cells | Bioorg Med Chem 19: 4544-51 (2011) Article DOI: 10.1016/j.bmc.2011.06.027 BindingDB Entry DOI: 10.7270/Q2MP549P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oligopeptide transporter small intestine isoform (Homo sapiens (Human)) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | DrugBank Article PubMed | >1.00E+7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biozentrum of the Martin-Luther-University Halle-Wittenberg Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of Gly-Sar uptake (pH6.0) in Caco-2 cells | Eur J Pharm Biopharm 59: 17-24 (2004) Article DOI: 10.1016/j.ejpb.2004.07.008 BindingDB Entry DOI: 10.7270/Q2TT4S7H | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oligopeptide transporter small intestine isoform (Homo sapiens (Human)) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | DrugBank Article PubMed | >1.00E+7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg Curated by ChEMBL | Assay Description Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells | J Med Chem 48: 4410-9 (2005) Article DOI: 10.1021/jm048982w BindingDB Entry DOI: 10.7270/Q2Q24116 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier family 22 member 8 (Mus musculus) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | UniProtKB/SwissProt GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 3.33E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Wilkes University Curated by ChEMBL | Assay Description Inhibition of mouse OAT3 expressed in CHO cells assessed as inhibition of fluorescein uptake over 20 mins | Drug Metab Dispos 41: 791-800 (2013) Article DOI: 10.1124/dmd.112.049569 BindingDB Entry DOI: 10.7270/Q2TF003W | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Gcn5-related N-acetyltransferases (GNAT) superfamily protein PA4794 (PA4794) (Pseudomonas aeruginosa) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 1.69E+4 | n/a | n/a | n/a | 7.5 | 25 |
University of Virginia | Assay Description Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (MicroCal). Preparations of purified pr... | J Biol Chem 288: 30223-35 (2013) Article DOI: 10.1074/jbc.M113.501353 BindingDB Entry DOI: 10.7270/Q22N514W | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Solute carrier family 22 member 7 (Homo sapiens (Human)) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | DrugBank PubMed | n/a | n/a | 1.41E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyorin University School of Medicine Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of PGF2alpha in OAT2-S2 cells | Eur J Pharmacol 465: 1-7 (2003) BindingDB Entry DOI: 10.7270/Q2CC11SX | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier family 22 member 7 (Rattus norvegicus) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | 1.50E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyorin University School of Medicine Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of PGF2alpha in OAT2-S2 cells | Eur J Pharmacol 465: 1-7 (2003) BindingDB Entry DOI: 10.7270/Q2CC11SX | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 isoform 1 (Homo sapiens (Human)) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | PCBioAssay | n/a | n/a | 2.79E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Burnham Center for Chemical Genomics Curated by PubChem BioAssay | Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C... | PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2V986KM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
DNA (cytosine-5)-methyltransferase 1 (DNMT1) (Homo sapiens (Human)) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars | PCBioAssay | n/a | n/a | 7.28E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Burnham Center for Chemical Genomics Curated by PubChem BioAssay | Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C... | PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q2NC5ZRN | |||||||||||
More data for this Ligand-Target Pair |
Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|
Gcn5-related N-acetyltransferases (GNAT) superfamily protein PA4794 (PA4794) (Pseudomonas aeruginosa) | BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) | GoogleScholar PDB | CHEBI DrugBank KEGG PC cid PC sid PDB | -6.53 | 3.93 | -10.5 | 4.79 | 7.5 | 25 | |
University of Virginia | J Biol Chem 288: 30223-35 (2013) |