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Compile Data Set for Download or QSAR

Found 93 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase' AND taxid = 321314   
Target
(Institution)
LigandTarget
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


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM55059
PNG
(6-hydroxy-9-phenyl-3-xanthenone | 6-hydroxy-9-phen...)
Show SMILES Oc1ccc2c(-c3ccccc3)c3ccc(=O)cc3oc2c1
Show InChI InChI=1S/C19H12O3/c20-13-6-8-15-17(10-13)22-18-11-14(21)7-9-16(18)19(15)12-4-2-1-3-5-12/h1-11,20H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66121
PNG
((2E)-2-(dimethylaminomethylene)pyrrol[1,2-a]indole...)
Show SMILES CN(C)\C=C1/C=C2N(C1=O)c1ccccc1C2=O
Show InChI InChI=1S/C14H12N2O2/c1-15(2)8-9-7-12-13(17)10-5-3-4-6-11(10)16(12)14(9)18/h3-8H,1-2H3/b9-8+
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n/an/a 372n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM32006
PNG
(1-(2-Hydroxy-ethylamino)-3-methyl-3H-naphtho[1,2,3...)
Show SMILES Cn1c2cccc3C(=O)c4ccccc4-c(c(NCCO)c1=O)c23
Show InChI InChI=1S/C19H16N2O3/c1-21-14-8-4-7-13-15(14)16(17(19(21)24)20-9-10-22)11-5-2-3-6-12(11)18(13)23/h2-8,20,22H,9-10H2,1H3
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n/an/a 619n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM37601
PNG
(3-(1H-benzimidazol-2-yl)-7-(diethylamino)-1-benzop...)
Show SMILES CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
Show InChI InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM41474
PNG
(MLS000103371 | SMR000017250 | cid_1789058)
Show SMILES COCCCNc1c2-c3ccccc3C(=O)c3cccc([nH]c1=O)c23
Show InChI InChI=1S/C20H18N2O3/c1-25-11-5-10-21-18-17-12-6-2-3-7-13(12)19(23)14-8-4-9-15(16(14)17)22-20(18)24/h2-4,6-9,21H,5,10-11H2,1H3,(H,22,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66115
PNG
(2-[7-(1-azepanyl)-4,4a,5,6-tetrahydro-3H-naphthale...)
Show SMILES N#CC(C#N)=C1CCC2CCC(=CC2=C1)N1CCCCCC1
Show InChI InChI=1S/C19H23N3/c20-13-18(14-21)16-6-5-15-7-8-19(12-17(15)11-16)22-9-3-1-2-4-10-22/h11-12,15H,1-10H2
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66116
PNG
(2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphtha...)
Show SMILES N#CC(C#N)=C1CCC2CCC(=CC2=C1)N1CCCCC1
Show InChI InChI=1S/C18H21N3/c19-12-17(13-20)15-5-4-14-6-7-18(11-16(14)10-15)21-8-2-1-3-9-21/h10-11,14H,1-9H2
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM55634
PNG
(2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphtha...)
Show SMILES CCN(CC)C1=CC2=CC(CCC2CC1)=C(C#N)C#N
Show InChI InChI=1S/C17H21N3/c1-3-20(4-2)17-8-7-13-5-6-14(9-15(13)10-17)16(11-18)12-19/h9-10,13H,3-8H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM47374
PNG
(2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-n...)
Show SMILES CCCCN(C)C1=CC2=CC(CCC2CC1)=C(C#N)C#N
Show InChI InChI=1S/C18H23N3/c1-3-4-9-21(2)18-8-7-14-5-6-15(10-16(14)11-18)17(12-19)13-20/h10-11,14H,3-9H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM55829
PNG
(2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphtha...)
Show SMILES N#CC(C#N)=C1CCC2CCC(=CC2=C1)N1CCOCC1
Show InChI InChI=1S/C17H19N3O/c18-11-16(12-19)14-2-1-13-3-4-17(10-15(13)9-14)20-5-7-21-8-6-20/h9-10,13H,1-8H2
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM34751
PNG
(2,6,7-trihydroxy-9-(2,4,5-trimethoxyphenyl)-3-xant...)
Show SMILES COc1cc(OC)c(cc1OC)-c1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc12
Show InChI InChI=1S/C22H18O8/c1-27-17-9-21(29-3)20(28-2)6-12(17)22-10-4-13(23)15(25)7-18(10)30-19-8-16(26)14(24)5-11(19)22/h4-9,23-25H,1-3H3
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n/an/a 2.13E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM41501
PNG
(3-Methyl-1-phenethylamino-3H-naphtho[1,2,3-de]quin...)
Show SMILES Cn1c2cccc3C(=O)c4ccccc4-c(c(NCCc4ccccc4)c1=O)c23
Show InChI InChI=1S/C25H20N2O2/c1-27-20-13-7-12-19-21(20)22(17-10-5-6-11-18(17)24(19)28)23(25(27)29)26-15-14-16-8-3-2-4-9-16/h2-13,26H,14-15H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66128
PNG
(2-Methyl-6-methylamino-benzo[de]isoquinoline-1,3-d...)
Show SMILES CNc1ccc2C(=O)N(C)C(=O)c3cccc1c23
Show InChI InChI=1S/C14H12N2O2/c1-15-11-7-6-10-12-8(11)4-3-5-9(12)13(17)16(2)14(10)18/h3-7,15H,1-2H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM60189
PNG
(2-[7-(4-methyl-1-piperazinyl)-4,4a,5,6-tetrahydro-...)
Show SMILES CN1CCN(CC1)C1=CC2=CC(CCC2CC1)=C(C#N)C#N
Show InChI InChI=1S/C18H22N4/c1-21-6-8-22(9-7-21)18-5-4-14-2-3-15(10-16(14)11-18)17(12-19)13-20/h10-11,14H,2-9H2,1H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM32050
PNG
(MLS000080844 | SMR000044769 | cid_663844)
Show SMILES O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
Show InChI InChI=1S/C20H16N4O2/c25-19-13-4-1-2-5-14(13)20-18-16(23-26-20)7-6-15(17(18)19)22-8-3-10-24-11-9-21-12-24/h1-2,4-7,9,11-12,22H,3,8,10H2
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM61623
PNG
(2-[7-(4-ethyl-1-piperazinyl)-4,4a,5,6-tetrahydro-3...)
Show SMILES CCN1CCN(CC1)C1=CC2=CC(CCC2CC1)=C(C#N)C#N
Show InChI InChI=1S/C19H24N4/c1-2-22-7-9-23(10-8-22)19-6-5-15-3-4-16(11-17(15)12-19)18(13-20)14-21/h11-12,15H,2-10H2,1H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM47600
PNG
((E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]-2...)
Show SMILES CCN(CC)c1ccc(\C=C\C(=O)c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C19H20BrNO/c1-3-21(4-2)18-12-5-15(6-13-18)7-14-19(22)16-8-10-17(20)11-9-16/h5-14H,3-4H2,1-2H3/b14-7+
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66137
PNG
((5E)-3-benzyl-5-(3,5-dichloro-4-hydroxy-benzyliden...)
Show SMILES Oc1c(Cl)cc(\C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1Cl
Show InChI InChI=1S/C17H11Cl2NO2S2/c18-12-6-11(7-13(19)15(12)21)8-14-16(22)20(17(23)24-14)9-10-4-2-1-3-5-10/h1-8,21H,9H2/b14-8+
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66136
PNG
(2-amino-5-(3-hydroxy-6-keto-xanthen-9-yl)benzoic a...)
Show SMILES Nc1ccc(cc1C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM39880
PNG
(1-(ethylamino)-3-methyl-3H-naphtho[1,2,3-de]quinol...)
Show SMILES CCNc1c2-c3ccccc3C(=O)c3cccc(n(C)c1=O)c23
Show InChI InChI=1S/C19H16N2O2/c1-3-20-17-16-11-7-4-5-8-12(11)18(22)13-9-6-10-14(15(13)16)21(2)19(17)23/h4-10,20H,3H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM51269
PNG
(2-Butyl-6-butylamino-benzo[de]isoquinoline-1,3-dio...)
Show SMILES CCCCNc1ccc2C(=O)N(CCCC)C(=O)c3cccc1c23
Show InChI InChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM50864
PNG
(1-Butylamino-3-methyl-3H-naphtho[1,2,3-de]quinolin...)
Show SMILES CCCCNc1c2-c3ccccc3C(=O)c3cccc(n(C)c1=O)c23
Show InChI InChI=1S/C21H20N2O2/c1-3-4-12-22-19-18-13-8-5-6-9-14(13)20(24)15-10-7-11-16(17(15)18)23(2)21(19)25/h5-11,22H,3-4,12H2,1-2H3
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n/an/a 4.28E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM51165
PNG
(6-amino-2-phenyl-benzo[de]isoquinoline-1,3-quinone...)
Show SMILES Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1ccccc1
Show InChI InChI=1S/C18H12N2O2/c19-15-10-9-14-16-12(15)7-4-8-13(16)17(21)20(18(14)22)11-5-2-1-3-6-11/h1-10H,19H2
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n/an/a 4.41E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM51078
PNG
(6-amino-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-ben...)
Show SMILES Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(C1=O)c23
Show InChI InChI=1S/C18H16N4O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,19H2,1-3H3
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n/an/a 5.25E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM53129
PNG
(6-Amino-2-methyl-benzo[de]isoquinoline-1,3-dione |...)
Show SMILES CN1C(=O)c2cccc3c(N)ccc(C1=O)c23
Show InChI InChI=1S/C13H10N2O2/c1-15-12(16)8-4-2-3-7-10(14)6-5-9(11(7)8)13(15)17/h2-6H,14H2,1H3
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n/an/a 5.56E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM50875
PNG
(8-Trifluoromethyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-...)
Show SMILES FC(F)(F)c1cc(=O)oc2c3CCCN4CCCc(cc12)c34
Show InChI InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2
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n/an/a 5.57E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66131
PNG
(6-Amino-2-ethyl-benzo[de]isoquinoline-1,3-dione | ...)
Show SMILES CCN1C(=O)c2cccc3c(N)ccc(C1=O)c23
Show InChI InChI=1S/C14H12N2O2/c1-2-16-13(17)9-5-3-4-8-11(15)7-6-10(12(8)9)14(16)18/h3-7H,2,15H2,1H3
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n/an/a 5.86E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66117
PNG
((3Z)-3-[(2Z)-2-(1,3,3-trimethyl-2-indolylidene)eth...)
Show SMILES CN1\C(=C/C=C2\C(=O)Oc3ccccc3C2=O)C(C)(C)c2ccccc12
Show InChI InChI=1S/C22H19NO3/c1-22(2)16-9-5-6-10-17(16)23(3)19(22)13-12-15-20(24)14-8-4-7-11-18(14)26-21(15)25/h4-13H,1-3H3/b15-12-,19-13-
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n/an/a 6.09E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66120
PNG
(2-[5-[(E)-2-[2-keto-6-(trifluoromethyl)-1H-pyrimid...)
Show SMILES OC(=O)c1ccccc1-c1ccc(C=Cc2cc(nc(=O)[nH]2)C(F)(F)F)o1
Show InChI InChI=1S/C18H11F3N2O4/c19-18(20,21)15-9-10(22-17(26)23-15)5-6-11-7-8-14(27-11)12-3-1-2-4-13(12)16(24)25/h1-9H,(H,24,25)(H,22,23,26)/b6-5+
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n/an/a 6.74E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66134
PNG
(2-[(1,1-diketo-1,2-benzothiazol-3-yl)-[[4-(dimethy...)
Show SMILES CN(C)c1ccc(C=NN(CCO)C2=NS(=O)(=O)c3ccccc23)cc1
Show InChI InChI=1S/C18H20N4O3S/c1-21(2)15-9-7-14(8-10-15)13-19-22(11-12-23)18-16-5-3-4-6-17(16)26(24,25)20-18/h3-10,13,23H,11-12H2,1-2H3
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n/an/a 6.95E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66130
PNG
(MLS001212969 | N-[4-(6-Hydroxy-1,3-dioxo-1H,3H-ben...)
Show SMILES CC(=O)Nc1ccc(cc1)N1C(=O)c2cccc3c(O)ccc(C1=O)c23
Show InChI InChI=1S/C20H14N2O4/c1-11(23)21-12-5-7-13(8-6-12)22-19(25)15-4-2-3-14-17(24)10-9-16(18(14)15)20(22)26/h2-10,24H,1H3,(H,21,23)
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n/an/a 7.00E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM51212
PNG
(2-(2-furanylmethyl)-6-hydroxybenzo[de]isoquinoline...)
Show SMILES Oc1ccc2C(=O)N(Cc3ccco3)C(=O)c3cccc1c23
Show InChI InChI=1S/C17H11NO4/c19-14-7-6-13-15-11(14)4-1-5-12(15)16(20)18(17(13)21)9-10-3-2-8-22-10/h1-8,19H,9H2
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n/an/a 7.50E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM34608
PNG
(7,8-dihydro-9H-pyrido[1,2,3-cd]perimidin-9-one | M...)
Show SMILES O=C1CCn2cnc3cccc4ccc1c2c34
Show InChI InChI=1S/C14H10N2O/c17-12-6-7-16-8-15-11-3-1-2-9-4-5-10(12)14(16)13(9)11/h1-5,8H,6-7H2
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n/an/a 7.55E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66123
PNG
(9-aminopyrido[1,2-a]quinolinium | 9-benzo[c]quinol...)
Show SMILES Nc1ccc2ccc3cccc[n+]3c2c1
Show InChI InChI=1S/C13H10N2/c14-11-6-4-10-5-7-12-3-1-2-8-15(12)13(10)9-11/h1-9,14H/p+1
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n/an/a 7.62E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM50972
PNG
(8-amino-3-butyl-1H-benzo[g]pteridine-2,4-dione | 8...)
Show SMILES CCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O
Show InChI InChI=1S/C14H15N5O2/c1-2-3-6-19-13(20)11-12(18-14(19)21)17-10-7-8(15)4-5-9(10)16-11/h4-5,7H,2-3,6,15H2,1H3,(H,17,18,21)
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n/an/a 7.87E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM53126
PNG
(2-(4-Chloro-phenyl)-6-hydroxy-benzo[de]isoquinolin...)
Show SMILES Oc1ccc2C(=O)N(C(=O)c3cccc1c23)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H10ClNO3/c19-10-4-6-11(7-5-10)20-17(22)13-3-1-2-12-15(21)9-8-14(16(12)13)18(20)23/h1-9,21H
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n/an/a 7.95E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM51030
PNG
(8-amino-3-hexyl-1H-benzo[g]pteridine-2,4-dione | 8...)
Show SMILES CCCCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O
Show InChI InChI=1S/C16H19N5O2/c1-2-3-4-5-8-21-15(22)13-14(20-16(21)23)19-12-9-10(17)6-7-11(12)18-13/h6-7,9H,2-5,8,17H2,1H3,(H,19,20,23)
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n/an/a 9.70E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66125
PNG
(6-Amino-2-m-tolyl-benzo[de]isoquinoline-1,3-dione ...)
Show SMILES Cc1cccc(c1)N1C(=O)c2cccc3c(N)ccc(C1=O)c23
Show InChI InChI=1S/C19H14N2O2/c1-11-4-2-5-12(10-11)21-18(22)14-7-3-6-13-16(20)9-8-15(17(13)14)19(21)23/h2-10H,20H2,1H3
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n/an/a 1.01E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM51123
PNG
(1-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-piperidinec...)
Show SMILES CCOC(=O)C1CCCN(C1)c1ccc([N+]([O-])=O)c2nonc12
Show InChI InChI=1S/C14H16N4O5/c1-2-22-14(19)9-4-3-7-17(8-9)10-5-6-11(18(20)21)13-12(10)15-23-16-13/h5-6,9H,2-4,7-8H2,1H3
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n/an/a 1.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66151
PNG
((4E)-4-(4-ethoxy-3-methoxy-benzylidene)-2,3-dihydr...)
Show SMILES CCOc1ccc(\C=C2/CCCc3c2nc2ccccc2c3C(O)=O)cc1OC
Show InChI InChI=1S/C24H23NO4/c1-3-29-20-12-11-15(14-21(20)28-2)13-16-7-6-9-18-22(24(26)27)17-8-4-5-10-19(17)25-23(16)18/h4-5,8,10-14H,3,6-7,9H2,1-2H3,(H,26,27)/b16-13+
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n/an/a 1.09E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM51225
PNG
((4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihy...)
Show SMILES COc1ccc(\C=C2/CCCc3c2nc2ccccc2c3C(O)=O)cc1OC
Show InChI InChI=1S/C23H21NO4/c1-27-19-11-10-14(13-20(19)28-2)12-15-6-5-8-17-21(23(25)26)16-7-3-4-9-18(16)24-22(15)17/h3-4,7,9-13H,5-6,8H2,1-2H3,(H,25,26)/b15-12+
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n/an/a 1.12E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66129
PNG
(2-(3-aminophenyl)-6-azanyl-benzo[de]isoquinoline-1...)
Show SMILES Nc1cccc(c1)N1C(=O)c2cccc3c(N)ccc(C1=O)c23
Show InChI InChI=1S/C18H13N3O2/c19-10-3-1-4-11(9-10)21-17(22)13-6-2-5-12-15(20)8-7-14(16(12)13)18(21)23/h1-9H,19-20H2
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n/an/a 1.68E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66126
PNG
(4-(azepan-1-yl)-7-nitro-benzofurazan | 4-Azepan-1-...)
Show SMILES [O-][N+](=O)c1ccc(N2CCCCCC2)c2nonc12
Show InChI InChI=1S/C12H14N4O3/c17-16(18)10-6-5-9(11-12(10)14-19-13-11)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2
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n/an/a 2.24E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66133
PNG
((1,1-diketo-1,2-benzothiazol-3-yl)-[[4-(dimethylam...)
Show SMILES CN(C)c1ccc(C=NN(C)C2=NS(=O)(=O)c3ccccc23)cc1
Show InChI InChI=1S/C17H18N4O2S/c1-20(2)14-10-8-13(9-11-14)12-18-21(3)17-15-6-4-5-7-16(15)24(22,23)19-17/h4-12H,1-3H3
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n/an/a 2.30E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66144
PNG
(MLS000949897 | SMR000526934 | [(5E)-4-(4-fluorophe...)
Show SMILES Fc1ccc(cc1)N1N\C(S\C1=C1\C(=O)C=Cc2ccccc12)=[NH+]\c1ccccc1
Show InChI InChI=1S/C24H16FN3OS/c25-17-11-13-19(14-12-17)28-23(30-24(27-28)26-18-7-2-1-3-8-18)22-20-9-5-4-6-16(20)10-15-21(22)29/h1-15H,(H,26,27)/p+1/b23-22+
PDB
MMDB

KEGG

B.MOAD
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n/an/a 2.37E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66107
PNG
(7-(diethylamino)-2-keto-chromene-3-carbaldehyde | ...)
Show SMILES CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1
Show InChI InChI=1S/C14H15NO3/c1-3-15(4-2)12-6-5-10-7-11(9-16)14(17)18-13(10)8-12/h5-9H,3-4H2,1-2H3
PDB
MMDB

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B.MOAD
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n/an/a 2.67E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM37250
PNG
(6-(1-azepanyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ben...)
Show SMILES Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCCCCC1
Show InChI InChI=1S/C23H24N4O2/c1-14-21(15(2)25-24-14)27-22(28)17-9-7-8-16-19(26-12-5-3-4-6-13-26)11-10-18(20(16)17)23(27)29/h7-11H,3-6,12-13H2,1-2H3,(H,24,25)
PDB
MMDB

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n/an/a 2.78E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM53185
PNG
(2-(trifluoromethyl)-1H-perimidine-4-carbaldehyde |...)
Show SMILES FC(F)(F)c1nc2cccc3ccc(C=O)c([nH]1)c23
Show InChI InChI=1S/C13H7F3N2O/c14-13(15,16)12-17-9-3-1-2-7-4-5-8(6-19)11(18-12)10(7)9/h1-6H,(H,17,18)
PDB
MMDB

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n/an/a 2.79E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM66149
PNG
(2-azanylidene-7-(diethylamino)-N-[(4-fluorophenyl)...)
Show SMILES CCN(CC)c1ccc2cc(C(=O)NCc3ccc(F)cc3)c(=N)oc2c1
Show InChI InChI=1S/C21H22FN3O2/c1-3-25(4-2)17-10-7-15-11-18(20(23)27-19(15)12-17)21(26)24-13-14-5-8-16(22)9-6-14/h5-12,23H,3-4,13H2,1-2H3,(H,24,26)
PDB
MMDB

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n/an/a 2.81E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
beta-lactamase


(Salmonella enterica subsp. enterica serovar Choler...)
BDBM64722
PNG
(1-isopropyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)v...)
Show SMILES CC(C)n1cc(\C=C\c2cc[n+](C)cc2)c2ccccc12
Show InChI InChI=1S/C19H21N2/c1-15(2)21-14-17(18-6-4-5-7-19(18)21)9-8-16-10-12-20(3)13-11-16/h4-15H,1-3H3/q+1
PDB
MMDB

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B.MOAD
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n/an/a 4.01E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
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