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PubChem AID 588341

Compile Data Set for Download or QSAR

Found 235 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)
BDBM51902
PNG
(MLS001203758 | N-(4-Fluoro-benzylidene)-N'-(6-...)
Show SMILES COc1ccc2nc(C)cc(N=NCc3ccc(F)cc3)c2c1
Show InChI InChI=1S/C18H16FN3O/c1-12-9-18(16-10-15(23-2)7-8-17(16)21-12)22-20-11-13-3-5-14(19)6-4-13/h3-10H,11H2,1-2H3
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n/an/a 2.13E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM29681
PNG
(2-[(1,2,3,4-tetrafluoro-9-acridinyl)amino]ethanol ...)
Show SMILES OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12
Show InChI InChI=1S/C15H10F4N2O/c16-10-9-14(20-5-6-22)7-3-1-2-4-8(7)21-15(9)13(19)12(18)11(10)17/h1-4,22H,5-6H2,(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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83217
PNG
(4-[4-(6,8-dibromo-2-quinolinyl)phenyl]morpholine |...)
Show SMILES Brc1cc(Br)c2nc(ccc2c1)-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C19H16Br2N2O/c20-15-11-14-3-6-18(22-19(14)17(21)12-15)13-1-4-16(5-2-13)23-7-9-24-10-8-23/h1-6,11-12H,7-10H2
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n/an/a 2.37E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM79817
PNG
(7-(diethylamino)-3-(1-methyl-2-benzimidazolyl)-1-b...)
Show SMILES CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
Show InChI InChI=1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3
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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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM31372
PNG
(3-(2-furanyl)-5-(4-nitrophenyl)-2-phenyl-3,4-dihyd...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1
Show InChI InChI=1S/C19H15N3O3/c23-22(24)16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)21(20-17)15-5-2-1-3-6-15/h1-12,18H,13H2
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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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83273
PNG
(2-[2-[(Z)-indol-3-ylidenemethyl]hydrazinyl]-N-(2-m...)
Show SMILES COc1ccccc1NS(=O)(=O)c1cc(ccc1N=[NH+]Cc1c[n-]c2ccccc12)[N+]([O-])=O
Show InChI InChI=1S/C22H18N5O5S/c1-32-21-9-5-4-8-19(21)26-33(30,31)22-12-16(27(28)29)10-11-20(22)25-24-14-15-13-23-18-7-3-2-6-17(15)18/h2-13,26H,14H2,1H3/q-1/p+1
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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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83267
PNG
(6-(4-benzylpiperidin-1-yl)-9,10,10-trioxo-N-[[3-(t...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)c2cccc3c2C(=O)c2ccc(cc2S3(=O)=O)N2CCC(Cc3ccccc3)CC2)c1
Show InChI InChI=1S/C34H29F3N2O4S/c35-34(36,37)25-9-4-8-24(19-25)21-38-33(41)28-10-5-11-29-31(28)32(40)27-13-12-26(20-30(27)44(29,42)43)39-16-14-23(15-17-39)18-22-6-2-1-3-7-22/h1-13,19-20,23H,14-18,21H2,(H,38,41)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83235
PNG
(MLS001006760 | N-[1-(1-benzofuran-2-yl)ethylidenea...)
Show SMILES CC(N=Nc1ccc(cc1)[N+]([O-])=O)c1cc2ccccc2o1
Show InChI InChI=1S/C16H13N3O3/c1-11(16-10-12-4-2-3-5-15(12)22-16)17-18-13-6-8-14(9-7-13)19(20)21/h2-11H,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


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

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM58506
PNG
(5-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-4-phenyl-...)
Show SMILES CCc1ccc(Nc2n[n+](c(s2)-c2c(Cl)cccc2Cl)-c2ccccc2)cc1
Show InChI InChI=1S/C22H18Cl2N3S/c1-2-15-11-13-16(14-12-15)25-22-26-27(17-7-4-3-5-8-17)21(28-22)20-18(23)9-6-10-19(20)24/h3-14H,2H2,1H3,(H,25,26)/q+1
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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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83265
PNG
(6-(4-benzylpiperidin-1-yl)-N-[(3-fluorophenyl)meth...)
Show SMILES Fc1cccc(CNC(=O)c2cccc3c2C(=O)c2ccc(cc2S3(=O)=O)N2CCC(Cc3ccccc3)CC2)c1
Show InChI InChI=1S/C33H29FN2O4S/c34-25-9-4-8-24(19-25)21-35-33(38)28-10-5-11-29-31(28)32(37)27-13-12-26(20-30(27)41(29,39)40)36-16-14-23(15-17-36)18-22-6-2-1-3-7-22/h1-13,19-20,23H,14-18,21H2,(H,35,38)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83227
PNG
((3E)-3-(2-thenylidene)-1,2-dihydrocyclopenta[b]qui...)
Show SMILES CCCCNC(=O)COC(=O)c1c2CC\C(=C/c3cccs3)c2nc2ccccc12
Show InChI InChI=1S/C24H24N2O3S/c1-2-3-12-25-21(27)15-29-24(28)22-18-8-4-5-9-20(18)26-23-16(10-11-19(22)23)14-17-7-6-13-30-17/h4-9,13-14H,2-3,10-12,15H2,1H3,(H,25,27)/b16-14+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM67449
PNG
(2-(2,4-diketo-1,3-diazaspiro[4.5]decan-3-yl)acetic...)
Show SMILES FC(F)(F)c1cc(=O)oc2cc(OC(=O)CN3C(=O)NC4(CCCCC4)C3=O)ccc12
Show InChI InChI=1S/C20H17F3N2O6/c21-20(22,23)13-9-15(26)31-14-8-11(4-5-12(13)14)30-16(27)10-25-17(28)19(24-18(25)29)6-2-1-3-7-19/h4-5,8-9H,1-3,6-7,10H2,(H,24,29)
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n/an/a 3.48E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83224
PNG
((3E)-3-(2-thenylidene)-1,2-dihydrocyclopenta[b]qui...)
Show SMILES CC(C)CNC(=O)COC(=O)c1c2CC\C(=C/c3cccs3)c2nc2ccccc12
Show InChI InChI=1S/C24H24N2O3S/c1-15(2)13-25-21(27)14-29-24(28)22-18-7-3-4-8-20(18)26-23-16(9-10-19(22)23)12-17-6-5-11-30-17/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,25,27)/b16-12+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83251
PNG
(6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxy-9-xanth...)
Show SMILES COc1cc2oc3cc(ccc3c(=O)c2cc1OC)C#Cc1ccc(N)cc1
Show InChI InChI=1S/C23H17NO4/c1-26-21-12-18-20(13-22(21)27-2)28-19-11-15(7-10-17(19)23(18)25)4-3-14-5-8-16(24)9-6-14/h5-13H,24H2,1-2H3
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83223
PNG
(1-(2-methoxyphenyl)-5-phenyl-3-(2-thienyl)-2-pyraz...)
Show SMILES COc1ccccc1N1N=C(CC1c1ccccc1)c1cccs1
Show InChI InChI=1S/C20H18N2OS/c1-23-19-11-6-5-10-17(19)22-18(15-8-3-2-4-9-15)14-16(21-22)20-12-7-13-24-20/h2-13,18H,14H2,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83268
PNG
(2-[4-(dimethylamino)phenyl]-5-methoxy-1-benzothiop...)
Show SMILES COC(=O)c1c(sc2ccc(OC)cc12)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C19H19NO3S/c1-20(2)13-7-5-12(6-8-13)18-17(19(21)23-4)15-11-14(22-3)9-10-16(15)24-18/h5-11H,1-4H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM41590
PNG
(6-methoxy-2-(4-methoxyphenyl)-3-[3-(trifluoromethy...)
Show SMILES COc1ccc(cc1)-c1c(Sc2cccc(c2)C(F)(F)F)c2ccc(OC)cc2s1=O
Show InChI InChI=1S/C23H17F3O3S2/c1-28-16-8-6-14(7-9-16)22-21(19-11-10-17(29-2)13-20(19)31(22)27)30-18-5-3-4-15(12-18)23(24,25)26/h3-13H,1-2H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83258
PNG
(2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-imidaz...)
Show SMILES CCC(C)Sc1ccc(cc1)-c1nc2cnccn2c1NC1CCCCC1
Show InChI InChI=1S/C22H28N4S/c1-3-16(2)27-19-11-9-17(10-12-19)21-22(24-18-7-5-4-6-8-18)26-14-13-23-15-20(26)25-21/h9-16,18,24H,3-8H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM63144
PNG
(3-amino-6-phenyl-2-thieno[2,3-b]pyridinecarboxylic...)
Show SMILES CC(C)OC(=O)c1sc2nc(ccc2c1N)-c1ccccc1
Show InChI InChI=1S/C17H16N2O2S/c1-10(2)21-17(20)15-14(18)12-8-9-13(19-16(12)22-15)11-6-4-3-5-7-11/h3-10H,18H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83263
PNG
(MLS001065937 | N-butyl-2-(4-cyclohexylsulfanylphen...)
Show SMILES CCCCNc1c(nc2cnccn12)-c1ccc(SC2CCCCC2)cc1
Show InChI InChI=1S/C22H28N4S/c1-2-3-13-24-22-21(25-20-16-23-14-15-26(20)22)17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h9-12,14-16,18,24H,2-8,13H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83222
PNG
(1-(1-Amino-5-p-tolyl-6,7,8,9-tetrahydro-thieno[2,3...)
Show SMILES CC(=O)c1sc2nc(-c3ccc(C)cc3)c3CCCCc3c2c1N
Show InChI InChI=1S/C20H20N2OS/c1-11-7-9-13(10-8-11)18-15-6-4-3-5-14(15)16-17(21)19(12(2)23)24-20(16)22-18/h7-10H,3-6,21H2,1-2H3
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n/an/a 3.73E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM51704
PNG
((2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylace...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1ccc2c(cc(=O)oc2c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C25H18F3NO6S/c1-15-7-10-18(11-8-15)36(32,33)29-23(16-5-3-2-4-6-16)24(31)34-17-9-12-19-20(25(26,27)28)14-22(30)35-21(19)13-17/h2-14,23,29H,1H3/t23-/m0/s1
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n/an/a 3.73E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83252
PNG
(3-amino-6-(4-chlorophenyl)-4-phenyl-2-furo[2,3-b]p...)
Show SMILES NNC(=O)c1oc2nc(cc(-c3ccccc3)c2c1N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H15ClN4O2/c21-13-8-6-12(7-9-13)15-10-14(11-4-2-1-3-5-11)16-17(22)18(19(26)25-23)27-20(16)24-15/h1-10H,22-23H2,(H,25,26)
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n/an/a 3.79E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM47600
PNG
((E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]-2...)
Show SMILES CCN(CC)c1ccc(\C=C\C(=O)c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C19H20BrNO/c1-3-21(4-2)18-12-5-15(6-13-18)7-14-19(22)16-8-10-17(20)11-9-16/h5-14H,3-4H2,1-2H3/b14-7+
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n/an/a 3.82E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83221
PNG
(3-(1-Methyl-1H-benzoimidazol-2-yl)-1-phenyl-1H-pyr...)
Show SMILES Cn1c(nc2ccccc12)-c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12
Show InChI InChI=1S/C24H18N6/c1-29-19-14-8-7-13-18(19)28-23(29)20-21-24(27-17-12-6-5-11-16(17)26-21)30(22(20)25)15-9-3-2-4-10-15/h2-14H,25H2,1H3
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n/an/a 3.85E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM50996
PNG
((3-amino-6-methyl-4-thiophen-2-yl-2-thieno[2,3-b]p...)
Show SMILES COc1ccc(cc1)C(=O)c1sc2nc(C)cc(-c3cccs3)c2c1N
Show InChI InChI=1S/C20H16N2O2S2/c1-11-10-14(15-4-3-9-25-15)16-17(21)19(26-20(16)22-11)18(23)12-5-7-13(24-2)8-6-12/h3-10H,21H2,1-2H3
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n/an/a 3.86E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83266
PNG
(6-(4-benzylpiperidin-1-yl)-N-cyclohexyl-9,10,10-tr...)
Show SMILES O=C(NC1CCCCC1)c1cccc2c1C(=O)c1ccc(cc1S2(=O)=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C32H34N2O4S/c35-31-26-15-14-25(34-18-16-23(17-19-34)20-22-8-3-1-4-9-22)21-29(26)39(37,38)28-13-7-12-27(30(28)31)32(36)33-24-10-5-2-6-11-24/h1,3-4,7-9,12-15,21,23-24H,2,5-6,10-11,16-20H2,(H,33,36)
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n/an/a 3.88E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83225
PNG
((4Z)-4-[4-(difluoromethoxy)benzylidene]-2-(m-tolyl...)
Show SMILES Cc1cccc(c1)N1C(=O)\C(=C/c2ccc(OC(F)F)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C24H17F2NO3/c1-15-5-4-6-17(13-15)27-22(28)20-8-3-2-7-19(20)21(23(27)29)14-16-9-11-18(12-10-16)30-24(25)26/h2-14,24H,1H3/b21-14-
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n/an/a 3.90E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83213
PNG
(3-(4-fluorophenyl)-7,8-dimethoxy-5-(3-methylbenzyl...)
Show SMILES COc1cc2n(Cc3cccc(C)c3)cc3c(nnc3c2cc1OC)-c1ccc(F)cc1
Show InChI InChI=1S/C26H22FN3O2/c1-16-5-4-6-17(11-16)14-30-15-21-25(18-7-9-19(27)10-8-18)28-29-26(21)20-12-23(31-2)24(32-3)13-22(20)30/h4-13,15H,14H2,1-3H3
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n/an/a 3.92E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM41051
PNG
(3-Amino-6-thiophen-2-yl-thieno[2,3-b]pyridine-2-ca...)
Show SMILES Nc1c(sc2nc(ccc12)-c1cccs1)C(=O)Nc1nc2ccccc2s1
Show InChI InChI=1S/C19H12N4OS3/c20-15-10-7-8-12(13-6-3-9-25-13)21-18(10)27-16(15)17(24)23-19-22-11-4-1-2-5-14(11)26-19/h1-9H,20H2,(H,22,23,24)
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n/an/a 3.93E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83253
PNG
(2-phenyl-4H-isoquinoline-1,3-dione | 2-phenyl-4H-i...)
Show SMILES Oc1cc2ccccc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C15H11NO2/c17-14-10-11-6-4-5-9-13(11)15(18)16(14)12-7-2-1-3-8-12/h1-10,17H
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n/an/a 3.97E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83212
PNG
(1-(2,6-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-c...)
Show SMILES Cc1cc(CN=Nc2ccc(cn2)[N+]([O-])=O)c(C)n1-c1c(C)cccc1C
Show InChI InChI=1S/C20H21N5O2/c1-13-6-5-7-14(2)20(13)24-15(3)10-17(16(24)4)11-22-23-19-9-8-18(12-21-19)25(26)27/h5-10,12H,11H2,1-4H3
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n/an/a 4.04E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83247
PNG
(Acetic acid 4-(6-nitro-1,3-dioxo-1H,3H-benzo[de]is...)
Show SMILES CC(=O)Oc1ccc(cc1)N1C(=O)c2cccc3c(ccc(C1=O)c23)[N+]([O-])=O
Show InChI InChI=1S/C20H12N2O6/c1-11(23)28-13-7-5-12(6-8-13)21-19(24)15-4-2-3-14-17(22(26)27)10-9-16(18(14)15)20(21)25/h2-10H,1H3
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n/an/a 4.06E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83245
PNG
(3-(2-furyl)acrylaldehyde {4-nitrophenyl}hydrazone ...)
Show SMILES [O-][N+](=O)c1ccc(cc1)N=NC=CCc1ccco1
Show InChI InChI=1S/C13H11N3O3/c17-16(18)12-7-5-11(6-8-12)15-14-9-1-3-13-4-2-10-19-13/h1-2,4-10H,3H2
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n/an/a 4.19E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM67298
PNG
(MLS000777130 | N-[(5E)-5-(2-hydroxy-5-nitro-benzyl...)
Show SMILES Oc1ccc(cc1\C=C1\SC(NS(=O)(=O)Cc2ccccc2)=NC1=O)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O6S2/c21-14-7-6-13(20(23)24)8-12(14)9-15-16(22)18-17(27-15)19-28(25,26)10-11-4-2-1-3-5-11/h1-9,21H,10H2,(H,18,19,22)/b15-9+
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n/an/a 4.37E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83214
PNG
((2Z,6E)-4-methyl-2,6-bis[(1-methyl-2-pyrrolyl)meth...)
Show SMILES CC1C\C(=C\c2cccn2C)C(=O)\C(C1)=C\c1cccn1C
Show InChI InChI=1S/C19H22N2O/c1-14-10-15(12-17-6-4-8-20(17)2)19(22)16(11-14)13-18-7-5-9-21(18)3/h4-9,12-14H,10-11H2,1-3H3/b15-12-,16-13+
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n/an/a 4.39E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83264
PNG
(6-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-9,...)
Show SMILES O=C(NCc1ccco1)c1cccc2c1C(=O)c1ccc(cc1S2(=O)=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C31H28N2O5S/c34-30-25-12-11-23(33-15-13-22(14-16-33)18-21-6-2-1-3-7-21)19-28(25)39(36,37)27-10-4-9-26(29(27)30)31(35)32-20-24-8-5-17-38-24/h1-12,17,19,22H,13-16,18,20H2,(H,32,35)
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n/an/a 4.40E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM50229
PNG
(MLS000574746 | SMR000196176 | [3-amino-6-(4-methox...)
Show SMILES COc1ccc(cc1)C(=O)c1sc2nc(ccc2c1N)-c1ccc(OC)cc1
Show InChI InChI=1S/C22H18N2O3S/c1-26-15-7-3-13(4-8-15)18-12-11-17-19(23)21(28-22(17)24-18)20(25)14-5-9-16(27-2)10-6-14/h3-12H,23H2,1-2H3
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n/an/a 4.44E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83248
PNG
(Acetic acid 3-(6-nitro-1,3-dioxo-1H,3H-benzo[de]is...)
Show SMILES CC(=O)Oc1cccc(c1)N1C(=O)c2cccc3c(ccc(C1=O)c23)[N+]([O-])=O
Show InChI InChI=1S/C20H12N2O6/c1-11(23)28-13-5-2-4-12(10-13)21-19(24)15-7-3-6-14-17(22(26)27)9-8-16(18(14)15)20(21)25/h2-10H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83270
PNG
(MLS002608484 | N-[[4-(diethylamino)phenyl]methylid...)
Show SMILES CCN(CC)c1ccc(CN=Nc2ccc(cn2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H19N5O2/c1-3-20(4-2)14-7-5-13(6-8-14)11-18-19-16-10-9-15(12-17-16)21(22)23/h5-10,12H,3-4,11H2,1-2H3
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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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83249
PNG
(2-[2-(4-nitrophenyl)-5-phenyl-2-pyrazolin-3-yl]phe...)
Show SMILES Oc1ccccc1C1C[C-](N=[N+]1c1ccc(cc1)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C21H17N3O3/c25-21-9-5-4-8-18(21)20-14-19(15-6-2-1-3-7-15)22-23(20)16-10-12-17(13-11-16)24(26)27/h1-13,20,25H,14H2
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n/an/a 4.58E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83254
PNG
(2-(4-methylphenyl)-4H-isoquinoline-1,3-dione | 2-(...)
Show SMILES Cc1ccc(cc1)-n1c(O)cc2ccccc2c1=O
Show InChI InChI=1S/C16H13NO2/c1-11-6-8-13(9-7-11)17-15(18)10-12-4-2-3-5-14(12)16(17)19/h2-10,18H,1H3
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n/an/a 4.59E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83232
PNG
(4-N-benzyl-6-morpholin-4-yl-2-N-[[5-(4-nitrophenyl...)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1ccc(CN=Nc2nc(NCc3ccccc3)nc(n2)N2CCOCC2)o1
Show InChI InChI=1S/C25H24N8O4/c34-33(35)20-8-6-19(7-9-20)22-11-10-21(37-22)17-27-31-24-28-23(26-16-18-4-2-1-3-5-18)29-25(30-24)32-12-14-36-15-13-32/h1-11H,12-17H2,(H,26,28,29,30)
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n/an/a 4.70E+3n/an/an/an/an/an/a



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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83239
PNG
((E)-1-(2,4-Dimethoxy-phenyl)-3-(4-dimethylamino-ph...)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(cc2)N(C)C)c(OC)c1
Show InChI InChI=1S/C19H21NO3/c1-20(2)15-8-5-14(6-9-15)7-12-18(21)17-11-10-16(22-3)13-19(17)23-4/h5-13H,1-4H3/b12-7+
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n/an/a 4.71E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM54818
PNG
((7-chloro-4-nitro-benzofurazan-5-yl)-methyl-amine ...)
Show SMILES CNc1cc(Cl)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C7H5ClN4O3/c1-9-4-2-3(8)5-6(11-15-10-5)7(4)12(13)14/h2,9H,1H3
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n/an/a 4.73E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83216
PNG
(3-amino-4-(4-chlorophenyl)-6-(2-thienyl)thieno[2,3...)
Show SMILES Nc1c(sc2nc(cc(-c3ccc(Cl)cc3)c12)-c1cccs1)C#N
Show InChI InChI=1S/C18H10ClN3S2/c19-11-5-3-10(4-6-11)12-8-13(14-2-1-7-23-14)22-18-16(12)17(21)15(9-20)24-18/h1-8H,21H2
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n/an/a 4.74E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM81263
PNG
(Brilliant green | MLS001359824 | SMR001224398 | [4...)
Show SMILES CCN(CC)c1ccc(cc1)[C+](c1ccccc1)c1ccc(cc1)N(CC)CC
Show InChI InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1
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n/an/a 4.75E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83209
PNG
(7-amino-4-(trifluoromethyl)-1-benzopyran-2-one | 7...)
Show SMILES Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F
Show InChI InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2
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n/an/a 4.77E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83277
PNG
((E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl...)
Show SMILES CN(C)c1ccc(\C=C\C(=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C17H17NO2/c1-18(2)15-8-3-13(4-9-15)5-12-17(20)14-6-10-16(19)11-7-14/h3-12,19H,1-2H3/b12-5+
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n/an/a 4.77E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%