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PubChem AID 1926

Compile data set for download or QSAR
Found 123 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


(Pseudomonas aeruginosa)		BDBM51978
PNG
(MLS000680027 | SMR000324650 | cid_4870494)
Show SMILES [H]C12CCC([H])(C1)C1C2Sc2[nH]c(=O)sc2C1c1cccnc1 |TLB:16:7:6:3.2,THB:9:8:6:3.2|
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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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

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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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 |w:8.8,12.13|
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


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

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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 |w:15.14,c:20|
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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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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


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

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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

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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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

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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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

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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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 |w:12.11|
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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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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

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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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

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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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

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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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n/an/a 1.12E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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 |w:12.11|
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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n/an/a 1.16E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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n/an/a 1.20E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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n/an/a 1.31E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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n/an/a 1.39E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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 |w:9.9|
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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n/an/a 1.46E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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n/an/a 1.51E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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n/an/a 1.54E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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 |t:8|
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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n/an/a 1.61E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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n/an/a 1.62E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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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n/an/a 1.73E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
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 |w:8.8|
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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52035
PNG
((2R)-1-[1-oxo-2-[(3,4,8-trimethyl-2-oxo-1-benzopyr...)
Show SMILES Cc1c(OCC(=O)N2CCC[C@@H]2C(O)=O)ccc2c(C)c(C)c(=O)oc12
Show InChI InChI=1S/C19H21NO6/c1-10-11(2)19(24)26-17-12(3)15(7-6-13(10)17)25-9-16(21)20-8-4-5-14(20)18(22)23/h6-7,14H,4-5,8-9H2,1-3H3,(H,22,23)/t14-/m1/s1
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n/an/a 2.09E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51688
PNG
((3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-aceti...)
Show SMILES COc1ccc(OC)c(C=NNC(=O)Cc2c(C)[nH][nH]c2=O)c1 |w:10.10|
Show InChI InChI=1S/C15H18N4O4/c1-9-12(15(21)19-17-9)7-14(20)18-16-8-10-6-11(22-2)4-5-13(10)23-3/h4-6,8H,7H2,1-3H3,(H,18,20)(H2,17,19,21)
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n/an/a 2.13E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM40948
PNG
(1-(1-naphthalenyl)ethenylphosphonic acid | 1-(1-na...)
Show SMILES OP(O)(=O)C(=C)c1cccc2ccccc12
Show InChI InChI=1S/C12H11O3P/c1-9(16(13,14)15)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H2,(H2,13,14,15)
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n/an/a 2.17E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51949
PNG
((4Z)-4-[hydroxy(phenyl)methylene]-5-(2-pyridyl)-1-...)
Show SMILES O=C(C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccn1)c1ccccc1
Show InChI InChI=1S/C22H17N3O3/c26-20(16-8-2-1-3-9-16)18-19(17-10-4-5-12-24-17)25(22(28)21(18)27)14-15-7-6-11-23-13-15/h1-13,18-19H,14H2
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n/an/a 2.17E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51987
PNG
(MLS000624309 | N-[5-[2-(furan-2-ylmethylamino)-2-o...)
Show SMILES O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NCc1ccco1
Show InChI InChI=1S/C16H20N4O3S2/c21-13(17-9-12-7-4-8-23-12)10-24-16-20-19-15(25-16)18-14(22)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,17,21)(H,18,19,22)
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n/an/a 2.23E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52000
PNG
(2-methyl-4-quinolinecarboxylic acid [2-[[(1-methyl...)
Show SMILES Cc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)c2ccccc2n1
Show InChI InChI=1S/C19H17N3O4/c1-12-10-14(13-6-3-4-7-15(13)20-12)19(25)26-11-17(23)21-18(24)16-8-5-9-22(16)2/h3-10H,11H2,1-2H3,(H,21,23,24)
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n/an/a 2.30E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52013
PNG
(3-methyl-4-[[(Z)-2-methyl-3-phenyl-prop-2-enyliden...)
Show SMILES CC(C=Nn1c(C)n[nH]c1=S)=Cc1ccccc1 |w:3.3,11.12|
Show InChI InChI=1S/C13H14N4S/c1-10(8-12-6-4-3-5-7-12)9-14-17-11(2)15-16-13(17)18/h3-9H,1-2H3,(H,16,18)
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n/an/a 2.50E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52052
PNG
(MLS001237957 | N-[5-[2-(furan-2-ylmethylamino)-2-o...)
Show SMILES COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
Show InChI InChI=1S/C17H16N4O4S2/c1-24-13-7-3-2-6-12(13)15(23)19-16-20-21-17(27-16)26-10-14(22)18-9-11-5-4-8-25-11/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


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

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51984
PNG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimeth...)
Show SMILES COc1ccc(cc1OC)-c1n[nH]c(=S)n1-c1ccc2OCCOc2c1
Show InChI InChI=1S/C18H17N3O4S/c1-22-13-5-3-11(9-15(13)23-2)17-19-20-18(26)21(17)12-4-6-14-16(10-12)25-8-7-24-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,26)
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n/an/a 2.62E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52049
PNG
(MLS001237928 | N-[5-[2-(furan-2-ylmethylamino)-2-o...)
Show SMILES [O-][N+](=O)c1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
Show InChI InChI=1S/C16H13N5O5S2/c22-13(17-8-10-4-3-7-26-10)9-27-16-20-19-15(28-16)18-14(23)11-5-1-2-6-12(11)21(24)25/h1-7H,8-9H2,(H,17,22)(H,18,19,23)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51975
PNG
(6-(2-methylpropyl)-4-[1-(6-methylpyridin-2-yl)-1,3...)
Show SMILES CC(C)Cc1cc([nH]c(=O)n1)C(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(C)n1
Show InChI InChI=1S/C26H27N5O2/c1-15(2)13-17-14-22(30-26(33)28-17)25(32)31-12-11-19-18-8-4-5-9-20(18)29-23(19)24(31)21-10-6-7-16(3)27-21/h4-10,14-15,24,29H,11-13H2,1-3H3,(H,28,30,33)
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n/an/a 2.74E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52023
PNG
(5-(4-methylphenyl)-1,3-dihydropyrrolo[1,2-c][1,3]t...)
Show SMILES Cc1ccc(cc1)-c1c(C(O)=O)c(C(O)=O)c2CSCn12
Show InChI InChI=1S/C15H13NO4S/c1-8-2-4-9(5-3-8)13-12(15(19)20)11(14(17)18)10-6-21-7-16(10)13/h2-5H,6-7H2,1H3,(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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51986
PNG
(4-[(2-nitrobenzylidene)amino]-3-(trifluoromethyl)-...)
Show SMILES [O-][N+](=O)c1ccccc1[CH+][N-]n1c(n[nH]c1=S)C(F)(F)F
Show InChI InChI=1S/C10H6F3N5O2S/c11-10(12,13)8-15-16-9(21)17(8)14-5-6-3-1-2-4-7(6)18(19)20/h1-5H,(H,16,21)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51976
PNG
(4-[(2-methyl-3-phenyl-2-propen-1-ylidene)amino]-5-...)
Show SMILES CC(C=Nn1c(n[nH]c1=S)-c1ccncc1)=Cc1ccccc1 |w:3.3,16.18|
Show InChI InChI=1S/C17H15N5S/c1-13(11-14-5-3-2-4-6-14)12-19-22-16(20-21-17(22)23)15-7-9-18-10-8-15/h2-12H,1H3,(H,21,23)
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n/an/a 3.26E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51982
PNG
(3-isopropyl-4-propyl-1H-1,2,4-triazole-5-thione | ...)
Show SMILES CCCn1c(n[nH]c1=S)C(C)C
Show InChI InChI=1S/C8H15N3S/c1-4-5-11-7(6(2)3)9-10-8(11)12/h6H,4-5H2,1-3H3,(H,10,12)
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n/an/a 3.48E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51945
PNG
(3-(2-furanyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5...)
Show SMILES S=c1[nH]nc(-c2ccco2)n1Cc1ccccc1
Show InChI InChI=1S/C13H11N3OS/c18-13-15-14-12(11-7-4-8-17-11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,18)
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n/an/a 3.51E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51942
PNG
(MLS000029635 | N,N-Diethyl-2-{6-[2-(1-methyl-1H-im...)
Show SMILES CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1
Show InChI InChI=1S/C19H23N5O2S3/c1-4-24(5-2)17(26)12-28-19-22-14-7-6-13(10-15(14)29-19)21-16(25)11-27-18-20-8-9-23(18)3/h6-10H,4-5,11-12H2,1-3H3,(H,21,25)
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n/an/a 3.61E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52028
PNG
(2,6-bis(fluoranyl)-N-[5-[2-oxidanylidene-2-[(pheny...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1nnc(SCC(=O)NCc2ccccc2)s1
Show InChI InChI=1S/C18H14F2N4O2S2/c19-12-7-4-8-13(20)15(12)16(26)22-17-23-24-18(28-17)27-10-14(25)21-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,21,25)(H,22,23,26)
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n/an/a 3.62E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51943
PNG
(2-Methoxy-N-(5-{[(thiophen-2-ylmethyl)-carbamoyl]-...)
Show SMILES COCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
Show InChI InChI=1S/C12H14N4O3S3/c1-19-6-9(17)14-11-15-16-12(22-11)21-7-10(18)13-5-8-3-2-4-20-8/h2-4H,5-7H2,1H3,(H,13,18)(H,14,15,17)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52044
PNG
(2-fluoranyl-N-[5-[2-[(4-fluorophenyl)methylamino]-...)
Show SMILES Fc1ccc(CNC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1
Show InChI InChI=1S/C18H14F2N4O2S2/c19-12-7-5-11(6-8-12)9-21-15(25)10-27-18-24-23-17(28-18)22-16(26)13-3-1-2-4-14(13)20/h1-8H,9-10H2,(H,21,25)(H,22,23,26)
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n/an/a 3.65E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51969
PNG
(3-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-(4-met...)
Show SMILES Cc1c(Cl)c(nn1C)-c1n[nH]c(=S)n1-c1ccc(C)cc1
Show InChI InChI=1S/C14H14ClN5S/c1-8-4-6-10(7-5-8)20-13(16-17-14(20)21)12-11(15)9(2)19(3)18-12/h4-7H,1-3H3,(H,17,21)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51966
PNG
(3-cyclopropyl-4-(2-furanylmethyl)-1H-1,2,4-triazol...)
Show SMILES S=c1[nH]nc(C2CC2)n1Cc1ccco1
Show InChI InChI=1S/C10H11N3OS/c15-10-12-11-9(7-3-4-7)13(10)6-8-2-1-5-14-8/h1-2,5,7H,3-4,6H2,(H,12,15)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52026
PNG
(2-(1-naphthoyl)benzoic acid | 2-(naphthalene-1-car...)
Show SMILES OC(=O)c1ccccc1C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C18H12O3/c19-17(15-9-3-4-10-16(15)18(20)21)14-11-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,20,21)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM43230
PNG
(2-(7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-d]pyri...)
Show SMILES OC(=O)c1ccccc1Sc1ncnc2sc3CCCc3c12
Show InChI InChI=1S/C16H12N2O2S2/c19-16(20)10-4-1-2-6-12(10)22-15-13-9-5-3-7-11(9)21-14(13)17-8-18-15/h1-2,4,6,8H,3,5,7H2,(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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51940
PNG
(MLS000033402 | N-[5-[2-(2,6-dimethylpiperidin-1-yl...)
Show SMILES CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1
Show InChI InChI=1S/C16H20N4O2S3/c1-10-5-3-6-11(2)20(10)13(21)9-24-16-19-18-15(25-16)17-14(22)12-7-4-8-23-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,17,18,22)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51946
PNG
(3-(2-furanyl)-4-(1-naphthalenyl)-1H-1,2,4-triazole...)
Show SMILES S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12 |(10.99,-1.19,;9.53,-1.67,;9.05,-3.14,;7.51,-3.14,;7.04,-1.67,;5.57,-1.19,;5.1,.27,;3.56,.27,;3.08,-1.19,;4.33,-2.1,;8.28,-.77,;8.28,.77,;6.95,1.54,;6.95,3.08,;8.28,3.85,;9.62,3.08,;10.99,3.91,;12.39,3.12,;12.39,1.51,;10.99,.72,;9.62,1.54,)|
Show InChI InChI=1S/C16H11N3OS/c21-16-18-17-15(14-9-4-10-20-14)19(16)13-8-3-6-11-5-1-2-7-12(11)13/h1-10H,(H,18,21)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52005
PNG
(4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-(2-pyridin...)
Show SMILES S=c1[nH]nc(Cn2c(nc3ccccc23)-c2ccccn2)n1-c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H18N6O2S/c32-23-27-26-21(29(23)15-8-9-19-20(13-15)31-12-11-30-19)14-28-18-7-2-1-5-16(18)25-22(28)17-6-3-4-10-24-17/h1-10,13H,11-12,14H2,(H,27,32)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51954
PNG
((2-benzoyl-1H-pyrrol-1-yl)acetic acid | 2-(2-benzo...)
Show SMILES OC(=O)Cn1cccc1C(=O)c1ccccc1
Show InChI InChI=1S/C13H11NO3/c15-12(16)9-14-8-4-7-11(14)13(17)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51996
PNG
(4-(2-methylcyclohexyl)-3-(3-pyridinyl)-1H-1,2,4-tr...)
Show SMILES CC1CCCCC1n1c(n[nH]c1=S)-c1cccnc1
Show InChI InChI=1S/C14H18N4S/c1-10-5-2-3-7-12(10)18-13(16-17-14(18)19)11-6-4-8-15-9-11/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,17,19)
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n/an/a 4.05E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52027
PNG
(3-(2-fluorophenyl)-4-(phenylmethyl)-1H-1,2,4-triaz...)
Show SMILES Fc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1
Show InChI InChI=1S/C15H12FN3S/c16-13-9-5-4-8-12(13)14-17-18-15(20)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51955
PNG
(3-phenyl-4-(tetrahydrofurfuryl)-1H-1,2,4-triazole-...)
Show SMILES S=c1[nH]nc(-c2ccccc2)n1CC1CCCO1
Show InChI InChI=1S/C13H15N3OS/c18-13-15-14-12(10-5-2-1-3-6-10)16(13)9-11-7-4-8-17-11/h1-3,5-6,11H,4,7-9H2,(H,15,18)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51973
PNG
((E)-4-(1,3-benzothiazol-2-yl)-5-(2-chloranyl-5-nit...)
Show SMILES OC(=O)CC\C(=C/c1cc(ccc1Cl)[N+]([O-])=O)c1nc2ccccc2s1
Show InChI InChI=1S/C18H13ClN2O4S/c19-14-7-6-13(21(24)25)10-12(14)9-11(5-8-17(22)23)18-20-15-3-1-2-4-16(15)26-18/h1-4,6-7,9-10H,5,8H2,(H,22,23)/b11-9+
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51964
PNG
(2-{[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazo...)
Show SMILES O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2sc3CCCc3c12
Show InChI InChI=1S/C18H15N5OS3/c24-15-14-11-7-4-8-12(11)27-16(14)20-17(19-15)26-9-13-21-22-18(25)23(13)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,22,25)(H,19,20,24)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52018
PNG
((2R)-2-[[2-[(2-keto-3,4,8,8-tetramethyl-9,10-dihyd...)
Show SMILES CSC[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c2oc(=O)c(C)c(C)c12)C(O)=O
Show InChI InChI=1S/C22H27NO7S/c1-11-12(2)21(27)29-19-13-6-7-22(3,4)30-15(13)8-16(18(11)19)28-9-17(24)23-14(10-31-5)20(25)26/h8,14H,6-7,9-10H2,1-5H3,(H,23,24)(H,25,26)/t14-/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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51959
PNG
(4-butyl-3-(2-methyl-3-furanyl)-1H-1,2,4-triazole-5...)
Show SMILES CCCCn1c(n[nH]c1=S)-c1ccoc1C
Show InChI InChI=1S/C11H15N3OS/c1-3-4-6-14-10(12-13-11(14)16)9-5-7-15-8(9)2/h5,7H,3-4,6H2,1-2H3,(H,13,16)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51968
PNG
(4-(3-chlorophenyl)-3-(2-{4-nitro-3,5-dimethyl-1H-p...)
Show SMILES Cc1nn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c(C)c1[N+]([O-])=O
Show InChI InChI=1S/C15H15ClN6O2S/c1-9-14(22(23)24)10(2)20(19-9)7-6-13-17-18-15(25)21(13)12-5-3-4-11(16)8-12/h3-5,8H,6-7H2,1-2H3,(H,18,25)
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n/an/a 4.31E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51965
PNG
(3-(2-furanyl)-4-(2-methylpropyl)-1H-1,2,4-triazole...)
Show SMILES CC(C)Cn1c(n[nH]c1=S)-c1ccco1
Show InChI InChI=1S/C10H13N3OS/c1-7(2)6-13-9(11-12-10(13)15)8-4-3-5-14-8/h3-5,7H,6H2,1-2H3,(H,12,15)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52029
PNG
((E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)-2-pr...)
Show SMILES OC(=O)\C=C\c1nnc2c3ccccc3cnn12
Show InChI InChI=1S/C12H8N4O2/c17-11(18)6-5-10-14-15-12-9-4-2-1-3-8(9)7-13-16(10)12/h1-7H,(H,17,18)/b6-5+
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52039
PNG
(3-[(5Z)-5-(2-fluorobenzylidene)-4-keto-2-thioxo-th...)
Show SMILES Fc1ccccc1\C=C1/SC(=S)N(CCC(=O)NCCCn2ccnc2)C1=O
Show InChI InChI=1S/C19H19FN4O2S2/c20-15-5-2-1-4-14(15)12-16-18(26)24(19(27)28-16)10-6-17(25)22-7-3-9-23-11-8-21-13-23/h1-2,4-5,8,11-13H,3,6-7,9-10H2,(H,22,25)/b16-12-
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52031
PNG
((2Z)-2-(phenylmethylidene)-6-(4-piperidin-1-ylpipe...)
Show SMILES O=C(N1CCC(CC1)N1CCCCC1)c1ccc2S\C(=C/c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C26H29N3O2S/c30-25-24(17-19-7-3-1-4-8-19)32-23-10-9-20(18-22(23)27-25)26(31)29-15-11-21(12-16-29)28-13-5-2-6-14-28/h1,3-4,7-10,17-18,21H,2,5-6,11-16H2,(H,27,30)/b24-17-
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n/an/a 4.51E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52048
PNG
(3-fluoranyl-N-[5-[2-(furan-2-ylmethylamino)-2-oxid...)
Show SMILES Fc1cccc(c1)C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
Show InChI InChI=1S/C16H13FN4O3S2/c17-11-4-1-3-10(7-11)14(23)19-15-20-21-16(26-15)25-9-13(22)18-8-12-5-2-6-24-12/h1-7H,8-9H2,(H,18,22)(H,19,20,23)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52046
PNG
(MLS001237880 | N-[5-[2-[(2-chlorophenyl)methylamin...)
Show SMILES Clc1ccccc1CNC(=O)CSc1nnc(NC(=O)C2CC2)s1
Show InChI InChI=1S/C15H15ClN4O2S2/c16-11-4-2-1-3-10(11)7-17-12(21)8-23-15-20-19-14(24-15)18-13(22)9-5-6-9/h1-4,9H,5-8H2,(H,17,21)(H,18,19,22)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52045
PNG
(MLS001232864 | N-[5-[2-(furan-2-ylmethylamino)-2-o...)
Show SMILES O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCc1ccco1
Show InChI InChI=1S/C16H14N4O3S2/c21-13(17-9-12-7-4-8-23-12)10-24-16-20-19-15(25-16)18-14(22)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,21)(H,18,19,22)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51957
PNG
(MLS000122144 | N-(5-{[(Thiophen-2-ylmethyl)-carbam...)
Show SMILES CCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
Show InChI InChI=1S/C13H16N4O2S3/c1-2-4-10(18)15-12-16-17-13(22-12)21-8-11(19)14-7-9-5-3-6-20-9/h3,5-6H,2,4,7-8H2,1H3,(H,14,19)(H,15,16,18)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51977
PNG
(3-hydroxy-5-(2-pyridinyl)-1-(3-pyridinylmethyl)-4-...)
Show SMILES O=C(C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccn1)c1cccs1
Show InChI InChI=1S/C20H15N3O3S/c24-18(15-7-4-10-27-15)16-17(14-6-1-2-9-22-14)23(20(26)19(16)25)12-13-5-3-8-21-11-13/h1-11,16-17H,12H2
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51951
PNG
(MLS000097889 | N-(amino-keto-phenyl-persulfuranyli...)
Show SMILES CCOC(=O)N=S(N)(=O)c1ccccc1
Show InChI InChI=1S/C9H12N2O3S/c1-2-14-9(12)11-15(10,13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12,13)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52042
PNG
((2S)-1-[1-oxo-2-[(4,8,8-trimethyl-2-oxo-9,10-dihyd...)
Show SMILES Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12
Show InChI InChI=1S/C22H25NO7/c1-12-9-18(25)29-20-13-6-7-22(2,3)30-15(13)10-16(19(12)20)28-11-17(24)23-8-4-5-14(23)21(26)27/h9-10,14H,4-8,11H2,1-3H3,(H,26,27)/t14-/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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM38499
PNG
(4-(1-cyclohex-2-enyl)-3-phenyl-1H-1,2,4-triazole-5...)
Show SMILES S=c1[nH]nc(-c2ccccc2)n1C1CCCC=C1 |c:18|
Show InChI InChI=1S/C14H15N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-5,7-9,12H,2,6,10H2,(H,16,18)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51952
PNG
(5-(ethoxycarbonyl)-3-(3-methoxy-3-oxopropyl)-4-met...)
Show SMILES CCOC(=O)c1[nH]c(C(O)=O)c(CCC(=O)OC)c1C
Show InChI InChI=1S/C13H17NO6/c1-4-20-13(18)10-7(2)8(5-6-9(15)19-3)11(14-10)12(16)17/h14H,4-6H2,1-3H3,(H,16,17)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52019
PNG
(3-(2-furanyl)-4-(2-methoxyphenyl)-1H-1,2,4-triazol...)
Show SMILES COc1ccccc1-n1c(n[nH]c1=S)-c1ccco1 |(3.08,-1.57,;4.41,-.8,;5.75,-1.57,;5.75,-3.11,;7.08,-3.88,;8.41,-3.11,;8.41,-1.57,;7.08,-.8,;7.08,.74,;8.33,1.64,;7.85,3.11,;6.31,3.11,;5.84,1.64,;4.37,1.17,;9.79,1.17,;10.27,-.3,;11.81,-.3,;12.28,1.17,;11.04,2.07,)|
Show InChI InChI=1S/C13H11N3O2S/c1-17-10-6-3-2-5-9(10)16-12(14-15-13(16)19)11-7-4-8-18-11/h2-8H,1H3,(H,15,19)
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n/an/a 5.22E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52015
PNG
(3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazo...)
Show SMILES Cc1n[nH]c(C)c1CCCCOc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C15H19N3O3/c1-11-15(12(2)17-16-11)5-3-4-10-21-14-8-6-13(7-9-14)18(19)20/h6-9H,3-5,10H2,1-2H3,(H,16,17)
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n/an/a 5.26E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52006
PNG
(2-(2-aminocarbonylsulfanylethanoylamino)benzoic ac...)
Show SMILES NC(=O)SCC(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52036
PNG
((2R)-1-[1-oxo-2-[(3,4,7-trimethyl-2-oxo-1-benzopyr...)
Show SMILES Cc1cc(OCC(=O)N2CCC[C@@H]2C(O)=O)c2c(C)c(C)c(=O)oc2c1
Show InChI InChI=1S/C19H21NO6/c1-10-7-14(17-11(2)12(3)19(24)26-15(17)8-10)25-9-16(21)20-6-4-5-13(20)18(22)23/h7-8,13H,4-6,9H2,1-3H3,(H,22,23)/t13-/m1/s1
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n/an/a 5.31E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM45696
PNG
((6,6-Dimethyl-2-methylsulfanyl-5,8-dihydro-6H-pyra...)
Show SMILES CSc1nc(SCC(O)=O)c2c3CC(C)(C)OCc3sc2n1
Show InChI InChI=1S/C14H16N2O3S3/c1-14(2)4-7-8(5-19-14)22-12-10(7)11(21-6-9(17)18)15-13(16-12)20-3/h4-6H2,1-3H3,(H,17,18)
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n/an/a 5.35E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52041
PNG
((2R)-1-[2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclope...)
Show SMILES Cc1c(OCC(=O)N2CCC[C@@H]2C(O)=O)ccc2c3CCCc3c(=O)oc12
Show InChI InChI=1S/C20H21NO6/c1-11-16(26-10-17(22)21-9-3-6-15(21)19(23)24)8-7-13-12-4-2-5-14(12)20(25)27-18(11)13/h7-8,15H,2-6,9-10H2,1H3,(H,23,24)/t15-/m1/s1
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n/an/a 5.43E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51947
PNG
((4E)-5-(2,5-dimethoxyphenyl)-1-(2-furanylmethyl)-4...)
Show SMILES COc1ccc(cc1)C(=O)C1C(N(Cc2ccco2)C(=O)C1=O)c1cc(OC)ccc1OC
Show InChI InChI=1S/C25H23NO7/c1-30-16-8-6-15(7-9-16)23(27)21-22(19-13-17(31-2)10-11-20(19)32-3)26(25(29)24(21)28)14-18-5-4-12-33-18/h4-13,21-22H,14H2,1-3H3
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n/an/a 5.61E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51988
PNG
(3-(4-tert-butylbenzyl)oxy-2-thenoic acid | 3-[(4-t...)
Show SMILES CC(C)(C)c1ccc(COc2ccsc2C(O)=O)cc1
Show InChI InChI=1S/C16H18O3S/c1-16(2,3)12-6-4-11(5-7-12)10-19-13-8-9-20-14(13)15(17)18/h4-9H,10H2,1-3H3,(H,17,18)
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n/an/a 5.71E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52012
PNG
(3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinol...)
Show SMILES COc1cc2CCN(C(C)c2cc1OC)C(=O)c1nccnc1C(O)=O
Show InChI InChI=1S/C18H19N3O5/c1-10-12-9-14(26-3)13(25-2)8-11(12)4-7-21(10)17(22)15-16(18(23)24)20-6-5-19-15/h5-6,8-10H,4,7H2,1-3H3,(H,23,24)
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n/an/a 5.74E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52050
PNG
(5-bromanyl-2-chloranyl-N-[5-[2-oxidanylidene-2-(ox...)
Show SMILES Clc1ccc(Br)cc1C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1
Show InChI InChI=1S/C16H16BrClN4O3S2/c17-9-3-4-12(18)11(6-9)14(24)20-15-21-22-16(27-15)26-8-13(23)19-7-10-2-1-5-25-10/h3-4,6,10H,1-2,5,7-8H2,(H,19,23)(H,20,21,24)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52017
PNG
(2,6-Dibromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol...)
Show SMILES Oc1c(Br)cc(C=Nn2c(n[nH]c2=S)-c2ccccc2)cc1Br |w:7.7|
Show InChI InChI=1S/C15H10Br2N4OS/c16-11-6-9(7-12(17)13(11)22)8-18-21-14(19-20-15(21)23)10-4-2-1-3-5-10/h1-8,22H,(H,20,23)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52010
PNG
(MLS000860923 | N-(1-methoxypropan-2-yl)-7-nitro-1H...)
Show SMILES COCC(C)NC(=O)c1cc2cccc([N+]([O-])=O)c2[nH]1
Show InChI InChI=1S/C13H15N3O4/c1-8(7-20-2)14-13(17)10-6-9-4-3-5-11(16(18)19)12(9)15-10/h3-6,8,15H,7H2,1-2H3,(H,14,17)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM47222
PNG
(3-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-(4-flu...)
Show SMILES Cc1c(Cl)c(nn1C)-c1n[nH]c(=S)n1-c1ccc(F)cc1
Show InChI InChI=1S/C13H11ClFN5S/c1-7-10(14)11(18-19(7)2)12-16-17-13(21)20(12)9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H,17,21)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51981
PNG
(1-[4-[4-[(6-amino-2,5-dimethyl-3-imidazo[4,5-b]pyr...)
Show SMILES CC(=O)c1ccc(cc1)-c1ccc(Cn2c(C)nc3cc(N)c(C)nc23)cc1
Show InChI InChI=1S/C23H22N4O/c1-14-21(24)12-22-23(25-14)27(16(3)26-22)13-17-4-6-19(7-5-17)20-10-8-18(9-11-20)15(2)28/h4-12H,13,24H2,1-3H3
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51997
PNG
(4-(2-furanylmethyl)-3-(2-methoxyphenyl)-1H-1,2,4-t...)
Show SMILES COc1ccccc1-c1n[nH]c(=S)n1Cc1ccco1
Show InChI InChI=1S/C14H13N3O2S/c1-18-12-7-3-2-6-11(12)13-15-16-14(20)17(13)9-10-5-4-8-19-10/h2-8H,9H2,1H3,(H,16,20)
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n/an/a 6.53E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52003
PNG
(3-(2-fluorophenyl)-4-[[(E)-3-(2-nitrophenyl)prop-2...)
Show SMILES [O-][N+](=O)c1ccccc1C=C[CH+][N-]n1c(n[nH]c1=S)-c1ccccc1F |w:10.11|
Show InChI InChI=1S/C17H12FN5O2S/c18-14-9-3-2-8-13(14)16-20-21-17(26)22(16)19-11-5-7-12-6-1-4-10-15(12)23(24)25/h1-11H,(H,21,26)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51983
PNG
(3,3-dimethyl-N-[5-[2-oxidanylidene-2-(thiophen-2-y...)
Show SMILES CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
Show InChI InChI=1S/C15H20N4O2S3/c1-15(2,3)7-11(20)17-13-18-19-14(24-13)23-9-12(21)16-8-10-5-4-6-22-10/h4-6H,7-9H2,1-3H3,(H,16,21)(H,17,18,20)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51979
PNG
(3-(4-tert-butylphenyl)-4-(3-morpholin-4-ylpropyl)-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1n[nH]c(=S)n1CCCN1CCOCC1
Show InChI InChI=1S/C19H28N4OS/c1-19(2,3)16-7-5-15(6-8-16)17-20-21-18(25)23(17)10-4-9-22-11-13-24-14-12-22/h5-8H,4,9-14H2,1-3H3,(H,21,25)
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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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52021
PNG
((2S)-2-[2-[(8,8-dimethyl-2-oxidanylidene-4-propyl-...)
Show SMILES CCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N[C@@H](C)C(O)=O)c12
Show InChI InChI=1S/C22H27NO7/c1-5-6-13-9-18(25)29-20-14-7-8-22(3,4)30-15(14)10-16(19(13)20)28-11-17(24)23-12(2)21(26)27/h9-10,12H,5-8,11H2,1-4H3,(H,23,24)(H,26,27)/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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52033
PNG
((2S)-2-[[1-oxo-2-[(4,8,8-trimethyl-2-oxo-9,10-dihy...)
Show SMILES Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N[C@@H](Cc3ccccc3)C(O)=O)c12
Show InChI InChI=1S/C26H27NO7/c1-15-11-22(29)33-24-17-9-10-26(2,3)34-19(17)13-20(23(15)24)32-14-21(28)27-18(25(30)31)12-16-7-5-4-6-8-16/h4-8,11,13,18H,9-10,12,14H2,1-3H3,(H,27,28)(H,30,31)/t18-/m0/s1
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n/an/a 7.51E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51941
PNG
(MLS000034517 | N-[[4-(3-methoxyphenyl)-5-sulfanyli...)
Show SMILES COc1cccc(c1)-n1c(CNC(=O)OC(C)(C)C)n[nH]c1=S
Show InChI InChI=1S/C15H20N4O3S/c1-15(2,3)22-14(20)16-9-12-17-18-13(23)19(12)10-6-5-7-11(8-10)21-4/h5-8H,9H2,1-4H3,(H,16,20)(H,18,23)
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n/an/a 7.83E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51972
PNG
(2-(benzoylamino)-3,3-dichloroacrylic acid | 2-benz...)
Show SMILES [#8]-[#6](=O)-[#6](\[#7]-[#6](=O)-c1ccccc1)=[#6](/Cl)Cl
Show InChI InChI=1S/C10H7Cl2NO3/c11-8(12)7(10(15)16)13-9(14)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,15,16)
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n/an/a 7.85E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52002
PNG
(4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-quinolin-2...)
Show SMILES S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc2OCCOc2c1
Show InChI InChI=1S/C19H14N4O2S/c26-19-22-21-18(15-7-5-12-3-1-2-4-14(12)20-15)23(19)13-6-8-16-17(11-13)25-10-9-24-16/h1-8,11H,9-10H2,(H,22,26)
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n/an/a 7.92E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51967
PNG
(4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-...)
Show SMILES Cc1n[nH]c(=S)n1-c1cccc(C)c1C |(3.08,1.17,;4.54,1.64,;5.02,3.11,;6.56,3.11,;7.04,1.64,;8.5,1.17,;5.79,.74,;5.79,-.8,;7.12,-1.57,;7.12,-3.11,;5.79,-3.88,;4.46,-3.11,;3.12,-3.88,;4.46,-1.57,;3.12,-.8,)|
Show InChI InChI=1S/C11H13N3S/c1-7-5-4-6-10(8(7)2)14-9(3)12-13-11(14)15/h4-6H,1-3H3,(H,13,15)
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n/an/a 8.27E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51944
PNG
(3-phenyl-4-(phenylmethyl)-1H-1,2,4-triazole-5-thio...)
Show SMILES S=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1
Show InChI InChI=1S/C15H13N3S/c19-15-17-16-14(13-9-5-2-6-10-13)18(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,19)
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n/an/a 8.30E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51994
PNG
(3-cyclopropyl-4-prop-2-enyl-1H-1,2,4-triazole-5-th...)
Show SMILES C=CCn1c(n[nH]c1=S)C1CC1
Show InChI InChI=1S/C8H11N3S/c1-2-5-11-7(6-3-4-6)9-10-8(11)12/h2,6H,1,3-5H2,(H,10,12)
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n/an/a 8.36E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51974
PNG
(3-methyl-7-[(1-methyl-4-nitro-pyrazol-3-yl)carbony...)
Show SMILES CC1=C(N2C(SC1)C(NC(=O)c1nn(C)cc1[N+]([O-])=O)C2=O)C(O)=O |t:1|
Show InChI InChI=1S/C13H13N5O6S/c1-5-4-25-12-8(11(20)17(12)9(5)13(21)22)14-10(19)7-6(18(23)24)3-16(2)15-7/h3,8,12H,4H2,1-2H3,(H,14,19)(H,21,22)
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n/an/a 8.54E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51990
PNG
(3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-phe...)
Show SMILES CCn1c(n[nH]c1=S)-c1nn(ccc1=O)-c1ccccc1
Show InChI InChI=1S/C14H13N5OS/c1-2-18-13(15-16-14(18)21)12-11(20)8-9-19(17-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,16,21)
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n/an/a 8.57E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52024
PNG
(2-[2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triaz...)
Show SMILES OC(=O)COc1ccccc1C=Nn1c(n[nH]c1=S)C1CCCCC1 |w:12.13|
Show InChI InChI=1S/C17H20N4O3S/c22-15(23)11-24-14-9-5-4-8-13(14)10-18-21-16(19-20-17(21)25)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,20,25)(H,22,23)
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n/an/a 8.62E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52043
PNG
((2S)-1-[2-[(4-butyl-2-keto-8,8-dimethyl-9,10-dihyd...)
Show SMILES CCCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12
Show InChI InChI=1S/C25H31NO7/c1-4-5-7-15-12-21(28)32-23-16-9-10-25(2,3)33-18(16)13-19(22(15)23)31-14-20(27)26-11-6-8-17(26)24(29)30/h12-13,17H,4-11,14H2,1-3H3,(H,29,30)/t17-/m0/s1
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n/an/a 8.93E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52034
PNG
((2R)-1-[2-(4-ethyl-2-keto-8-methyl-chromen-7-yl)ox...)
Show SMILES CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(O)=O)ccc12
Show InChI InChI=1S/C19H21NO6/c1-3-12-9-17(22)26-18-11(2)15(7-6-13(12)18)25-10-16(21)20-8-4-5-14(20)19(23)24/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)/t14-/m1/s1
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n/an/a 8.96E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM40022
PNG
(MLS000085771 | N-(2-{[2-(cyclopropylamino)-2-oxoet...)
Show SMILES Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1
Show InChI InChI=1S/C18H19N5O2S3/c1-23-7-6-19-17(23)26-9-15(24)21-12-4-5-13-14(8-12)28-18(22-13)27-10-16(25)20-11-2-3-11/h4-8,11H,2-3,9-10H2,1H3,(H,20,25)(H,21,24)
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n/an/a 9.00E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52001
PNG
(2-[[2-(3,5-dimethyl-1-pyrazolyl)-6,6-dimethyl-5,8-...)
Show SMILES Cc1cc(C)n(n1)-c1nc(SCC(O)=O)c2c3CC(C)(C)OCc3sc2n1
Show InChI InChI=1S/C18H20N4O3S2/c1-9-5-10(2)22(21-9)17-19-15(26-8-13(23)24)14-11-6-18(3,4)25-7-12(11)27-16(14)20-17/h5H,6-8H2,1-4H3,(H,23,24)
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n/an/a 9.07E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52004
PNG
(2-(4-Bicyclo[2.2.1]hept-2-yl-5-mercapto-4H-[1,2,4]...)
Show SMILES [H]C12CCC([H])(C1)C(C2)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S |TLB:9:7:6:3.2|
Show InChI InChI=1S/C18H19N5OS/c24-17-14-4-2-1-3-13(14)9-19-22(17)10-16-20-21-18(25)23(16)15-8-11-5-6-12(15)7-11/h1-4,9,11-12,15H,5-8,10H2,(H,21,25)
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n/an/a 9.66E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52016
PNG
(4-(4-Chloro-benzylamino)-2-oxo-1,2-dihydro-quinoli...)
Show SMILES Clc1ccc(CNc2c(C=O)c(=O)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C17H13ClN2O2/c18-12-7-5-11(6-8-12)9-19-16-13-3-1-2-4-15(13)20-17(22)14(16)10-21/h1-8,10H,9H2,(H2,19,20,22)
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n/an/a 9.80E+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)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51956
PNG
(3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-th...)
Show SMILES Cc1ccc(cc1)-c1n[nH]c(=S)n1-c1ccccc1
Show InChI InChI=1S/C15H13N3S/c1-11-7-9-12(10-8-11)14-16-17-15(19)18(14)13-5-3-2-4-6-13/h2-10H,1H3,(H,17,19)
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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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52030
PNG
((2E)-2-(2-fluorobenzylidene)-3-keto-N-(3-morpholin...)
Show SMILES Fc1ccccc1\C=C1\Sc2ccc(cc2NC1=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C23H24FN3O3S/c24-18-5-2-1-4-16(18)15-21-23(29)26-19-14-17(6-7-20(19)31-21)22(28)25-8-3-9-27-10-12-30-13-11-27/h1-2,4-7,14-15H,3,8-13H2,(H,25,28)(H,26,29)/b21-15+
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n/an/a 1.76E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM52047
PNG
(MLS001237927 | N-[5-[2-(furan-2-ylmethylamino)-2-o...)
Show SMILES Cc1cccc(c1)C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
Show InChI InChI=1S/C17H16N4O3S2/c1-11-4-2-5-12(8-11)15(23)19-16-20-21-17(26-16)25-10-14(22)18-9-13-6-3-7-24-13/h2-8H,9-10H2,1H3,(H,18,22)(H,19,20,23)
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n/an/a 2.16E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51953
PNG
(4-(4-methoxyphenyl)-2-(4-methyl-1-piperazinyl)-6-(...)
Show SMILES COc1ccc(cc1)-c1cc(nc(n1)N1CCN(C)CC1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O/c1-23-7-9-24(10-8-23)16-21-14(11-15(22-16)17(18,19)20)12-3-5-13(25-2)6-4-12/h3-6,11H,7-10H2,1-2H3
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n/an/a 5.96E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)		BDBM51950
PNG
(MLS000080251 | SMR000035031 | cid_664602)
Show SMILES OC(=O)C1Sc2[nH]c(=O)sc2C2C1C(=O)Oc1ccc(Cl)cc21
Show InChI InChI=1S/C14H8ClNO5S2/c15-4-1-2-6-5(3-4)7-8(13(19)21-6)10(12(17)18)22-11-9(7)23-14(20)16-11/h1-3,7-8,10H,(H,16,20)(H,17,18)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
PCBioAssay
n/an/a 5.96E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2NS0S90
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%