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BDBM50370584 Beepen-VK::Betapen-VK::PENICILLIN V::Penapar-VK::Penicillin Phenoxymethyl

SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O

InChI Key: InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-N

Data: 4 KI  1 IC50

PDB links: 1 PDB ID matches 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 5 hits for monomerid = 50370584   
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
Penicillin-binding protein 4


(Bacillus subtilis (strain 168))
BDBM50370584
PNG
(Beepen-VK | Betapen-VK | PENICILLIN V | Penapar-VK...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Wesleyan University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis 168 PBP4 after 30 mins by SDS-PAGE


ACS Med Chem Lett 5: 154-7 (2014)


BindingDB Entry DOI: 10.7270/Q2NP27DF
More data for this
Ligand-Target Pair
Penicillin-binding protein 3


(Bacillus subtilis (strain 168))
BDBM50370584
PNG
(Beepen-VK | Betapen-VK | PENICILLIN V | Penapar-VK...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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28n/an/an/an/an/an/an/an/a



Wesleyan University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis 168 PBP3 after 30 mins by SDS-PAGE


ACS Med Chem Lett 5: 154-7 (2014)


BindingDB Entry DOI: 10.7270/Q2NP27DF
More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase DacA


(Bacillus subtilis (strain 168))
BDBM50370584
PNG
(Beepen-VK | Betapen-VK | PENICILLIN V | Penapar-VK...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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620n/an/an/an/an/an/an/an/a



Wesleyan University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis 168 PBP5 after 30 mins by SDS-PAGE


ACS Med Chem Lett 5: 154-7 (2014)


BindingDB Entry DOI: 10.7270/Q2NP27DF
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50370584
PNG
(Beepen-VK | Betapen-VK | PENICILLIN V | Penapar-VK...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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2.10E+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)


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)
BDBM50370584
PNG
(Beepen-VK | Betapen-VK | PENICILLIN V | Penapar-VK...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/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 4.86E+4n/an/an/an/an/an/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