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Compile Data Set for Download or QSAR

Found 806 hits Enz. Inhib. hit(s) with Target = 'Beta lactamase'   
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


(Pseudomonas aeruginosa)
BDBM51978
PNG
(MLS000680027 | SMR000324650 | cid_4870494)
Show SMILES O=c1[nH]c2SC3C4CCC(C4)C3C(c2s1)c1cccnc1
Show InChI InChI=1S/C16H16N2OS2/c19-16-18-15-14(21-16)12(10-2-1-5-17-7-10)11-8-3-4-9(6-8)13(11)20-15/h1-2,5,7-9,11-13H,3-4,6H2,(H,18,19)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51978
PNG
(MLS000680027 | SMR000324650 | cid_4870494)
Show SMILES O=c1[nH]c2SC3C4CCC(C4)C3C(c2s1)c1cccnc1
Show InChI InChI=1S/C16H16N2OS2/c19-16-18-15-14(21-16)12(10-2-1-5-17-7-10)11-8-3-4-9(6-8)13(11)20-15/h1-2,5,7-9,11-13H,3-4,6H2,(H,18,19)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM37863
PNG
(N-(5-keto-2-tosyl-3-pyrazolin-3-yl)thiophene-2-car...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1[nH]c(=O)cc1NC(=O)c1cccs1
Show InChI InChI=1S/C15H13N3O4S2/c1-10-4-6-11(7-5-10)24(21,22)18-13(9-14(19)17-18)16-15(20)12-3-2-8-23-12/h2-9H,1H3,(H,16,20)(H,17,19)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52007
PNG
((5-nitro-2-phenyl-phenyl)arsonic acid | (5-nitro-2...)
Show SMILES O[As](O)(=O)c1cc(ccc1-c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C12H10AsNO5/c15-13(16,17)12-8-10(14(18)19)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H2,15,16,17)
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The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52014
PNG
(3-ethyl-4-[[(Z)-2-methyl-3-phenyl-prop-2-enylidene...)
Show SMILES CCc1n[nH]c(=S)n1N=CC(C)=Cc1ccccc1
Show InChI InChI=1S/C14H16N4S/c1-3-13-16-17-14(19)18(13)15-10-11(2)9-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,19)
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The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51998
PNG
(1-(1-cyclohex-3-enylmethylideneamino)-3-[3-(dimeth...)
Show SMILES CN(C)S(=O)(=O)c1cccc(NC(=S)NN=CC2CCC=CC2)c1
Show InChI InChI=1S/C16H22N4O2S2/c1-20(2)24(21,22)15-10-6-9-14(11-15)18-16(23)19-17-12-13-7-4-3-5-8-13/h3-4,6,9-13H,5,7-8H2,1-2H3,(H2,18,19,23)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52008
PNG
(3-[2-[1,3-bis(oxidanylidene)isoindol-2-yl]ethyl]-5...)
Show SMILES OC(=O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C19H13ClN2O4/c20-10-5-6-15-14(9-10)11(16(21-15)19(25)26)7-8-22-17(23)12-3-1-2-4-13(12)18(22)24/h1-6,9,21H,7-8H2,(H,25,26)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
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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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


(Pseudomonas aeruginosa)
BDBM52025
PNG
(2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3...)
Show SMILES COc1ccc2[nH]c(C(O)=O)c(CCN3C(=O)c4ccc(cc4C3=O)C(O)=O)c2c1
Show InChI InChI=1S/C21H16N2O7/c1-30-11-3-5-16-14(9-11)12(17(22-16)21(28)29)6-7-23-18(24)13-4-2-10(20(26)27)8-15(13)19(23)25/h2-5,8-9,22H,6-7H2,1H3,(H,26,27)(H,28,29)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM37863
PNG
(N-(5-keto-2-tosyl-3-pyrazolin-3-yl)thiophene-2-car...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1[nH]c(=O)cc1NC(=O)c1cccs1
Show InChI InChI=1S/C15H13N3O4S2/c1-10-4-6-11(7-5-10)24(21,22)18-13(9-14(19)17-18)16-15(20)12-3-2-8-23-12/h2-9H,1H3,(H,16,20)(H,17,19)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52038
PNG
((2S)-1-[1-oxo-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-d...)
Show SMILES Cc1c(C)c(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12
Show InChI InChI=1S/C23H27NO7/c1-12-13(2)22(28)30-20-14-7-8-23(3,4)31-16(14)10-17(19(12)20)29-11-18(25)24-9-5-6-15(24)21(26)27/h10,15H,5-9,11H2,1-4H3,(H,26,27)/t15-/m0/s1
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51960
PNG
(4-[(6-keto-3-methyl-7,8,9,10-tetrahydrobenzo[c]chr...)
Show SMILES Cc1oc(cc1COc1cc(C)cc2oc(=O)c3CCCCc3c12)C(O)=O
Show InChI InChI=1S/C21H20O6/c1-11-7-16(25-10-13-9-18(20(22)23)26-12(13)2)19-14-5-3-4-6-15(14)21(24)27-17(19)8-11/h7-9H,3-6,10H2,1-2H3,(H,22,23)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM39597
PNG
((2-benzoxyphenyl)phosphonic acid | (2-phenylmethox...)
Show SMILES OP(O)(=O)c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C13H13O4P/c14-18(15,16)13-9-5-4-8-12(13)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,14,15,16)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52032
PNG
(2-(2,5-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hyd...)
Show SMILES COc1ccc(OC)c(c1)C1C(C(=O)c2ccco2)C(=O)C(=O)N1Cc1cccnc1
Show InChI InChI=1S/C23H20N2O6/c1-29-15-7-8-17(30-2)16(11-15)20-19(21(26)18-6-4-10-31-18)22(27)23(28)25(20)13-14-5-3-9-24-12-14/h3-12,19-20H,13H2,1-2H3
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52009
PNG
(5-Bromo-3-[2-(4-nitro-1,3-dioxo-1,3-dihydro-isoind...)
Show SMILES OC(=O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc(c2C1=O)[N+]([O-])=O
Show InChI InChI=1S/C19H12BrN3O6/c20-9-4-5-13-12(8-9)10(16(21-13)19(26)27)6-7-22-17(24)11-2-1-3-14(23(28)29)15(11)18(22)25/h1-5,8,21H,6-7H2,(H,26,27)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52007
PNG
((5-nitro-2-phenyl-phenyl)arsonic acid | (5-nitro-2...)
Show SMILES O[As](O)(=O)c1cc(ccc1-c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C12H10AsNO5/c15-13(16,17)12-8-10(14(18)19)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H2,15,16,17)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51989
PNG
(3-[3-(2,4-dichlorobenzyl)oxy-2-thienyl]-4-methyl-1...)
Show SMILES Cn1c(n[nH]c1=S)-c1sccc1OCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H11Cl2N3OS2/c1-19-13(17-18-14(19)21)12-11(4-5-22-12)20-7-8-2-3-9(15)6-10(8)16/h2-6H,7H2,1H3,(H,18,21)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM40973
PNG
(2-{[5-(2-phosphonophenoxy)pentyl]oxy}phenylphospho...)
Show SMILES OP(O)(=O)c1ccccc1OCCCCCOc1ccccc1P(O)(O)=O
Show InChI InChI=1S/C17H22O8P2/c18-26(19,20)16-10-4-2-8-14(16)24-12-6-1-7-13-25-15-9-3-5-11-17(15)27(21,22)23/h2-5,8-11H,1,6-7,12-13H2,(H2,18,19,20)(H2,21,22,23)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51958
PNG
(2,2-Dimethyl-N-(5-{[(thiophen-2-ylmethyl)-carbamoy...)
Show SMILES CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
Show InChI InChI=1S/C14H18N4O2S3/c1-14(2,3)11(20)16-12-17-18-13(23-12)22-8-10(19)15-7-9-5-4-6-21-9/h4-6H,7-8H2,1-3H3,(H,15,19)(H,16,17,20)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51992
PNG
(3-[[(E)-[2-(4-bromobenzyl)oxybenzylidene]amino]thi...)
Show SMILES OC(=O)c1cccc(NC(=S)NN=Cc2ccccc2OCc2ccc(Br)cc2)c1
Show InChI InChI=1S/C22H18BrN3O3S/c23-18-10-8-15(9-11-18)14-29-20-7-2-1-4-17(20)13-24-26-22(30)25-19-6-3-5-16(12-19)21(27)28/h1-13H,14H2,(H,27,28)(H2,25,26,30)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51995
PNG
(4-(phenylmethyl)-3-thiophen-2-yl-1H-1,2,4-triazole...)
Show SMILES S=c1[nH]nc(-c2cccs2)n1Cc1ccccc1
Show InChI InChI=1S/C13H11N3S2/c17-13-15-14-12(11-7-4-8-18-11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
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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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


(Pseudomonas aeruginosa)
BDBM51999
PNG
(3-cyclopropyl-4-(phenylmethyl)-1H-1,2,4-triazole-5...)
Show SMILES S=c1[nH]nc(C2CC2)n1Cc1ccccc1
Show InChI InChI=1S/C12H13N3S/c16-12-14-13-11(10-6-7-10)15(12)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51948
PNG
((4Z)-4-[(4-fluorophenyl)-hydroxy-methylene]-5-(2-p...)
Show SMILES Fc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccn1
Show InChI InChI=1S/C22H16FN3O3/c23-16-8-6-15(7-9-16)20(27)18-19(17-5-1-2-11-25-17)26(22(29)21(18)28)13-14-4-3-10-24-12-14/h1-12,18-19H,13H2
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51980
PNG
(4-butyl-3-(3-methyl-2-thienyl)-1H-1,2,4-triazole-5...)
Show SMILES CCCCn1c(n[nH]c1=S)-c1sccc1C
Show InChI InChI=1S/C11H15N3S2/c1-3-4-6-14-10(12-13-11(14)15)9-8(2)5-7-16-9/h5,7H,3-4,6H2,1-2H3,(H,13,15)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51998
PNG
(1-(1-cyclohex-3-enylmethylideneamino)-3-[3-(dimeth...)
Show SMILES CN(C)S(=O)(=O)c1cccc(NC(=S)NN=CC2CCC=CC2)c1
Show InChI InChI=1S/C16H22N4O2S2/c1-20(2)24(21,22)15-10-6-9-14(11-15)18-16(23)19-17-12-13-7-4-3-5-8-13/h3-4,6,9-13H,5,7-8H2,1-2H3,(H2,18,19,23)
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n/an/a 1.00E+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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52051
PNG
(MLS001232912 | N-[5-[2-(furan-2-ylmethylamino)-2-o...)
Show SMILES Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
Show InChI InChI=1S/C17H16N4O3S2/c1-11-5-2-3-7-13(11)15(23)19-16-20-21-17(26-16)25-10-14(22)18-9-12-6-4-8-24-12/h2-8H,9-10H2,1H3,(H,18,22)(H,19,20,23)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51991
PNG
(3-[[(E)-[2-(3-bromobenzyl)oxybenzylidene]amino]thi...)
Show SMILES OC(=O)c1cccc(NC(=S)NN=Cc2ccccc2OCc2cccc(Br)c2)c1
Show InChI InChI=1S/C22H18BrN3O3S/c23-18-8-3-5-15(11-18)14-29-20-10-2-1-6-17(20)13-24-26-22(30)25-19-9-4-7-16(12-19)21(27)28/h1-13H,14H2,(H,27,28)(H2,25,26,30)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51971
PNG
(3-(3-benzoxy-2-thienyl)-4-methyl-1H-1,2,4-triazole...)
Show SMILES Cn1c(n[nH]c1=S)-c1sccc1OCc1ccccc1
Show InChI InChI=1S/C14H13N3OS2/c1-17-13(15-16-14(17)19)12-11(7-8-20-12)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,19)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52014
PNG
(3-ethyl-4-[[(Z)-2-methyl-3-phenyl-prop-2-enylidene...)
Show SMILES CCc1n[nH]c(=S)n1N=CC(C)=Cc1ccccc1
Show InChI InChI=1S/C14H16N4S/c1-3-13-16-17-14(19)18(13)15-10-11(2)9-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,19)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52008
PNG
(3-[2-[1,3-bis(oxidanylidene)isoindol-2-yl]ethyl]-5...)
Show SMILES OC(=O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C19H13ClN2O4/c20-10-5-6-15-14(9-10)11(16(21-15)19(25)26)7-8-22-17(23)12-3-1-2-4-13(12)18(22)24/h1-6,9,21H,7-8H2,(H,25,26)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52011
PNG
(4-cyclohexyl-3-(2-thienyl)-1H-1,2,4-triazole-5-thi...)
Show SMILES S=c1[nH]nc(-c2cccs2)n1C1CCCCC1
Show InChI InChI=1S/C12H15N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,16)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51985
PNG
(4-(2-methylallyl)-3-(2-thienyl)-1H-1,2,4-triazole-...)
Show SMILES CC(=C)Cn1c(n[nH]c1=S)-c1cccs1
Show InChI InChI=1S/C10H11N3S2/c1-7(2)6-13-9(11-12-10(13)14)8-4-3-5-15-8/h3-5H,1,6H2,2H3,(H,12,14)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
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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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


(Pseudomonas aeruginosa)
BDBM52025
PNG
(2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3...)
Show SMILES COc1ccc2[nH]c(C(O)=O)c(CCN3C(=O)c4ccc(cc4C3=O)C(O)=O)c2c1
Show InChI InChI=1S/C21H16N2O7/c1-30-11-3-5-16-14(9-11)12(17(22-16)21(28)29)6-7-23-18(24)13-4-2-10(20(26)27)8-15(13)19(23)25/h2-5,8-9,22H,6-7H2,1H3,(H,26,27)(H,28,29)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51970
PNG
((3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-aceti...)
Show SMILES COc1cc(OC)c(C=NNC(=O)Cc2c(C)[nH][nH]c2=O)cc1OC
Show InChI InChI=1S/C16H20N4O5/c1-9-11(16(22)20-18-9)6-15(21)19-17-8-10-5-13(24-3)14(25-4)7-12(10)23-2/h5,7-8H,6H2,1-4H3,(H,19,21)(H2,18,20,22)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51960
PNG
(4-[(6-keto-3-methyl-7,8,9,10-tetrahydrobenzo[c]chr...)
Show SMILES Cc1oc(cc1COc1cc(C)cc2oc(=O)c3CCCCc3c12)C(O)=O
Show InChI InChI=1S/C21H20O6/c1-11-7-16(25-10-13-9-18(20(22)23)26-12(13)2)19-14-5-3-4-6-15(14)21(24)27-17(19)8-11/h7-9H,3-6,10H2,1-2H3,(H,22,23)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52022
PNG
(5-(4-bromophenyl)-1,3-dihydropyrrolo[1,2-c][1,3]th...)
Show SMILES OC(=O)c1c2CSCn2c(c1C(O)=O)-c1ccc(Br)cc1
Show InChI InChI=1S/C14H10BrNO4S/c15-8-3-1-7(2-4-8)12-11(14(19)20)10(13(17)18)9-5-21-6-16(9)12/h1-4H,5-6H2,(H,17,18)(H,19,20)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52020
PNG
((2S)-2-[2-[(3,4,8,8-tetramethyl-2-oxidanylidene-9,...)
Show SMILES C[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c2oc(=O)c(C)c(C)c12)C(O)=O
Show InChI InChI=1S/C21H25NO7/c1-10-11(2)20(26)28-18-13-6-7-21(4,5)29-14(13)8-15(17(10)18)27-9-16(23)22-12(3)19(24)25/h8,12H,6-7,9H2,1-5H3,(H,22,23)(H,24,25)/t12-/m0/s1
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52040
PNG
(MLS001075359 | SMR000646445 | [3-(4-chlorophenyl)-...)
Show SMILES Clc1ccc(cc1)C1=NN(C(C1)c1ccco1)C(=O)c1ccco1
Show InChI InChI=1S/C18H13ClN2O3/c19-13-7-5-12(6-8-13)14-11-15(16-3-1-9-23-16)21(20-14)18(22)17-4-2-10-24-17/h1-10,15H,11H2
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51961
PNG
(4-butyl-3-(4-chloranyl-1-methyl-pyrazol-3-yl)-1H-1...)
Show SMILES CCCCn1c(n[nH]c1=S)-c1nn(C)cc1Cl
Show InChI InChI=1S/C10H14ClN5S/c1-3-4-5-16-9(12-13-10(16)17)8-7(11)6-15(2)14-8/h6H,3-5H2,1-2H3,(H,13,17)
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
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

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


(Pseudomonas aeruginosa)
BDBM52037
PNG
((2S)-1-[2-[(2-keto-8,8-dimethyl-4-propyl-9,10-dihy...)
Show SMILES CCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12
Show InChI InChI=1S/C24H29NO7/c1-4-6-14-11-20(27)31-22-15-8-9-24(2,3)32-17(15)12-18(21(14)22)30-13-19(26)25-10-5-7-16(25)23(28)29/h11-12,16H,4-10,13H2,1-3H3,(H,28,29)/t16-/m0/s1
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52038
PNG
((2S)-1-[1-oxo-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-d...)
Show SMILES Cc1c(C)c(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12
Show InChI InChI=1S/C23H27NO7/c1-12-13(2)22(28)30-20-14-7-8-23(3,4)31-16(14)10-17(19(12)20)29-11-18(25)24-9-5-6-15(24)21(26)27/h10,15H,5-9,11H2,1-4H3,(H,26,27)/t15-/m0/s1
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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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
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)
PDB
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n/an/a 1.84E+3n/an/an/an/an/an/a



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


(Pseudomonas aeruginosa)
BDBM52032
PNG
(2-(2,5-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hyd...)
Show SMILES COc1ccc(OC)c(c1)C1C(C(=O)c2ccco2)C(=O)C(=O)N1Cc1cccnc1
Show InChI InChI=1S/C23H20N2O6/c1-29-15-7-8-17(30-2)16(11-15)20-19(21(26)18-6-4-10-31-18)22(27)23(28)25(20)13-14-5-3-9-24-12-14/h3-12,19-20H,13H2,1-2H3
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n/an/a 1.94E+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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51963
PNG
(MLS000557398 | N-[5-(2-Fluoro-benzylsulfanylmethyl...)
Show SMILES CC(C)(C)C(=O)Nc1nnc(CSCc2ccccc2F)s1
Show InChI InChI=1S/C15H18FN3OS2/c1-15(2,3)13(20)17-14-19-18-12(22-14)9-21-8-10-6-4-5-7-11(10)16/h4-7H,8-9H2,1-3H3,(H,17,19,20)
PDB
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n/an/a 1.96E+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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM52009
PNG
(5-Bromo-3-[2-(4-nitro-1,3-dioxo-1,3-dihydro-isoind...)
Show SMILES OC(=O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc(c2C1=O)[N+]([O-])=O
Show InChI InChI=1S/C19H12BrN3O6/c20-9-4-5-13-12(8-9)10(16(21-13)19(26)27)6-7-22-17(24)11-2-1-3-14(23(28)29)15(11)18(22)25/h1-5,8,21H,6-7H2,(H,26,27)
PDB
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n/an/a 1.98E+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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51962
PNG
(4-butyl-3-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-...)
Show SMILES CCCCn1c(n[nH]c1=S)-c1nn(C)c(C)c1Cl
Show InChI InChI=1S/C11H16ClN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)16(3)15-9/h4-6H2,1-3H3,(H,14,18)
PDB
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n/an/a 1.99E+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 (2009)

More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51993
PNG
(MLS001006653 | N-[4-[(3-ethyl-5-sulfanylidene-1H-1...)
Show SMILES CCc1n[nH]c(=S)n1N=Cc1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C13H15N5OS/c1-3-12-16-17-13(20)18(12)14-8-10-4-6-11(7-5-10)15-9(2)19/h4-8H,3H2,1-2H3,(H,15,19)(H,17,20)
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n/an/a 2.08E+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 (2009)

More data for this
Ligand-Target Pair
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