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BDBM50049707 (6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-3-(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-[1,2,4]triazin-3-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid::(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-3-(6-hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid::(6R,7R,)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-((2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-ylthio)methyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid::(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-((2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-ylthio)methyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid::7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-3-(6-hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (Ceftriaxone)::7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-3-(6-hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid(Ceftriaxone)::CHEMBL161::ceftriaxone

SMILES: CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1

InChI Key: InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-N

Data: 11 KI  5 IC50

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 = 50049707   
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
Solute carrier family 22 member 6


(Homo sapiens)
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
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PubMed
230n/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 OAT1-expressing S2 cells


Eur J Pharmacol 438: 137-42 (2002)

More data for this
Ligand-Target Pair
Solute carrier family 22 member 11


(Homo sapiens)
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
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PubMed
2.38E+3n/an/an/an/an/an/an/an/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)

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


(Homo sapiens)
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
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PubMed
4.39E+3n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
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Article
PubMed
1.58E+4 -6.55 2.10E+4n/an/an/an/a7.425



Erzincan University



Assay Description
CA activity was assayed according to method of Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] described previously by Innocenti e...


J Enzyme Inhib Med Chem 27: 641-5 (2012)

More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
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1.73E+4n/a 2.13E+4n/an/an/an/an/an/a



Ondokuz Mayis University



Assay Description
Enzymatic activity was measured by Beutler's method with a Shimadzu Spectrophotometer UV-(1208), at 25C. The assay system contained 100 mM Tris-...


J Enzyme Inhib Med Chem 28: 824-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
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PubMed
2.85E+4 -6.20 2.71E+4n/an/an/an/a7.425



Erzincan University



Assay Description
CA activity was assayed according to method of Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] described previously by Innocenti e...


J Enzyme Inhib Med Chem 27: 641-5 (2012)

More data for this
Ligand-Target Pair
Glutathione peroxidase 1 (GPx)


(Homo sapiens (Human))
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
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3.41E+4n/a 4.86E+4n/an/an/an/an/an/a



Ondokuz Mayis University



Assay Description
Glutathione peroxidase was assayed in a l-ml system containing 0.1 M potassium phosphate buffer, pH 7.0, 0.2 mM NADPH, 1 i.u. glutathione reductase, ...


J Enzyme Inhib Med Chem 28: 824-9 (2013)

More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
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PubMed
3.54E+4n/a 6.18E+4n/an/an/an/an/an/a



Ondokuz Mayis University



Assay Description
Enzymatic activity was determined spectrophotometrically by measuring the conjugation of CDNB with GSH. The 1 ml assay mixture contained 0.5 mM CDNB,...


J Enzyme Inhib Med Chem 28: 824-9 (2013)

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


(Rattus norvegicus)
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
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PubMed
>2.00E+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 SKPT cells


Eur J Pharm Biopharm 59: 17-24 (2004)

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


(Homo sapiens)
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/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
Oligopeptide transporter small intestine isoform


(Homo sapiens)
BDBM50049707
PNG
((6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxy...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/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