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PubChem AID 1003

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Beta-lactamase


(Escherichia coli)		BDBM41850
PNG
(2-[(1R)-1-carboxy-2-(1-naphthalenyl)ethyl]-1,3-dio...)
Show SMILES OC(=O)[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(cc2C1=O)C(O)=O
Show InChI InChI=1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1
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PDB
UniChem

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PDB
PCBioAssay
 5.00E+3n/an/an/an/an/an/an/an/a



NCGC

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] NIH Chemical Genomics Center [NCGC] MLSCN Grant: MH079825-01 Assay Provider: Shoichet, Bria...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2PG1Q4H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-lactamase


(Escherichia coli)		BDBM41853
PNG
(2-[(1R)-2-(4-tert-butylphenyl)-1-carboxy-ethyl]-1,...)
Show SMILES CC(C)(C)c1ccc(C[C@@H](N2C(=O)c3ccc(cc3C2=O)C(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C22H21NO6/c1-22(2,3)14-7-4-12(5-8-14)10-17(21(28)29)23-18(24)15-9-6-13(20(26)27)11-16(15)19(23)25/h4-9,11,17H,10H2,1-3H3,(H,26,27)(H,28,29)/t17-/m1/s1
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UniChem

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 1.10E+4n/an/an/an/an/an/an/an/a



NCGC

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] NIH Chemical Genomics Center [NCGC] MLSCN Grant: MH079825-01 Assay Provider: Shoichet, Bria...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2PG1Q4H
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM41855
PNG
(2-[(1R)-2-(9-anthracenyl)-1-carboxyethyl]-1,3-diox...)
Show SMILES OC(=O)[C@@H](Cc1c2ccccc2cc2ccccc12)N1C(=O)c2ccc(cc2C1=O)C(O)=O
Show InChI InChI=1S/C26H17NO6/c28-23-19-10-9-16(25(30)31)12-21(19)24(29)27(23)22(26(32)33)13-20-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)20/h1-12,22H,13H2,(H,30,31)(H,32,33)/t22-/m1/s1
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 1.20E+4n/an/an/an/an/an/an/an/a



NCGC

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] NIH Chemical Genomics Center [NCGC] MLSCN Grant: MH079825-01 Assay Provider: Shoichet, Bria...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2PG1Q4H
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM41851
PNG
(2-[(1R)-1-carboxy-2-(2-naphthalenyl)ethyl]-1,3-dio...)
Show SMILES OC(=O)[C@@H](Cc1ccc2ccccc2c1)N1C(=O)c2ccc(cc2C1=O)C(O)=O
Show InChI InChI=1S/C22H15NO6/c24-19-16-8-7-15(21(26)27)11-17(16)20(25)23(19)18(22(28)29)10-12-5-6-13-3-1-2-4-14(13)9-12/h1-9,11,18H,10H2,(H,26,27)(H,28,29)/t18-/m1/s1
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 1.40E+4n/an/an/an/an/an/an/an/a



NCGC

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] NIH Chemical Genomics Center [NCGC] MLSCN Grant: MH079825-01 Assay Provider: Shoichet, Bria...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2PG1Q4H
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM41854
PNG
(1,3-bis(oxidanylidene)-2-[(2R)-1-oxidanyl-1-oxidan...)
Show SMILES OC(=O)[C@@H](Cc1ccc(cc1)-c1ccccc1)N1C(=O)c2ccc(cc2C1=O)C(O)=O
Show InChI InChI=1S/C24H17NO6/c26-21-18-11-10-17(23(28)29)13-19(18)22(27)25(21)20(24(30)31)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-11,13,20H,12H2,(H,28,29)(H,30,31)/t20-/m1/s1
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 1.50E+4n/an/an/an/an/an/an/an/a



NCGC

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] NIH Chemical Genomics Center [NCGC] MLSCN Grant: MH079825-01 Assay Provider: Shoichet, Bria...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2PG1Q4H
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM41849
PNG
(2-[(1R)-1-carboxy-2-(1-methyl-3-indolyl)ethyl]-1,3...)
Show SMILES Cn1cc(C[C@@H](N2C(=O)c3ccc(cc3C2=O)C(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C21H16N2O6/c1-22-10-12(13-4-2-3-5-16(13)22)9-17(21(28)29)23-18(24)14-7-6-11(20(26)27)8-15(14)19(23)25/h2-8,10,17H,9H2,1H3,(H,26,27)(H,28,29)/t17-/m1/s1
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UniProtKB/SwissProt

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UniChem

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 1.70E+4n/an/an/an/an/an/an/an/a



NCGC

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] NIH Chemical Genomics Center [NCGC] MLSCN Grant: MH079825-01 Assay Provider: Shoichet, Bria...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2PG1Q4H
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM41852
PNG
(2-[(1R)-1-carboxy-2-(2,4-dimethylphenyl)ethyl]-1,3...)
Show SMILES Cc1ccc(C[C@@H](N2C(=O)c3ccc(cc3C2=O)C(O)=O)C(O)=O)c(C)c1
Show InChI InChI=1S/C20H17NO6/c1-10-3-4-12(11(2)7-10)9-16(20(26)27)21-17(22)14-6-5-13(19(24)25)8-15(14)18(21)23/h3-8,16H,9H2,1-2H3,(H,24,25)(H,26,27)/t16-/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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 1.70E+4n/an/an/an/an/an/an/an/a



NCGC

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] NIH Chemical Genomics Center [NCGC] MLSCN Grant: MH079825-01 Assay Provider: Shoichet, Bria...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2PG1Q4H
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM41848
PNG
(2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dike...)
Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccc(cc2C1=O)C(O)=O
Show InChI InChI=1S/C20H14N2O6/c23-17-13-6-5-10(19(25)26)7-14(13)18(24)22(17)16(20(27)28)8-11-9-21-15-4-2-1-3-12(11)15/h1-7,9,16,21H,8H2,(H,25,26)(H,27,28)/t16-/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars
PCBioAssay
 1.70E+4n/an/an/an/an/an/an/an/a



NCGC

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] NIH Chemical Genomics Center [NCGC] MLSCN Grant: MH079825-01 Assay Provider: Shoichet, Bria...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2PG1Q4H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%