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BDBM50022787 (+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid(penicillin G)::(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid::(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid::3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid::3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid anion (Penicillin G)::3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid(penicillin G)::BICILLIN::PENICILLIN G::PENICILLIN G PROCAINE::PENICILLIN-2::PERMAPEN::PFIZERPEN::PFIZERPEN-AS::benzylpenicillin

SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O

InChI Key: InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N

Data: 10 KI  1 IC50

PDB links: 6 PDB IDs match this monomer.

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 11 hits for monomerid = 50022787   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Organic anion-transporting polypeptide 1D1 (Oatp1d1)


(Danio rerio (Zebrafish))
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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Article
PubMed
3.72E+5n/an/an/an/an/an/an/an/a



Rudjer Boskovic Institute



Assay Description
In the inhibition experiments, the cells were preincubated for 20 s with test compounds, followed by a 5-min incubation with [3H]E3S (5 nM) or 30-min...


J Biol Chem 288: 33894-911 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Mus musculus)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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n/an/a 8.94E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Nesbitt College of Pharmacy and Nursing, Wilkes University, Wilkes-Barre, Pennsylvania 18766, USA.

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)

More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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>3.00E+7n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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4.18E+5n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Oat1-expressing LLC-PK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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1.68E+6n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes


Citation and Details
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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9.76E+4n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)

More data for this
Ligand-Target Pair
Oligopeptide transporter, kidney isoform


(Rattus norvegicus)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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1.11E+7n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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>3.00E+7n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Solute carrier family 15 member 2


(Homo sapiens)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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1.10E+7n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Rattus norvegicus)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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5.28E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Pravastatin uptake in Oat3-expressing LLC-PK1 cells


Citation and Details
More data for this
Ligand-Target Pair