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PubChem AID 651552

Compile Data Set for Download or QSAR

Found 232 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)
BDBM59054
PNG
(4-[(7-chloranyl-4-nitro-1,3-dihydro-2,1,3-benzoxad...)
Show SMILES [O-]c1ccc(Nc2cc(Cl)c3[nH+]onc3c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H7ClN4O4/c13-8-5-9(14-6-1-3-7(18)4-2-6)12(17(19)20)11-10(8)15-21-16-11/h1-5,14,18H
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n/an/a 5.98E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93507
PNG
(MLS002701874 | SMR001565464 | cid_341502)
Show SMILES COC(=O)C1=C(C2OC1c1cc3ccccc3cc21)C(=O)OC
Show InChI InChI=1S/C18H14O5/c1-21-17(19)13-14(18(20)22-2)16-12-8-10-6-4-3-5-9(10)7-11(12)15(13)23-16/h3-8,15-16H,1-2H3
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n/an/a 1.02E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM41383
PNG
(MLS000084061 | N-[(1S)-1-[5-(2-chloro-6-fluoro-ben...)
Show SMILES CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(o1)S(=O)(=O)Cc1c(F)cccc1Cl
Show InChI InChI=1S/C18H23ClFN3O5S/c1-10(2)14(21-16(24)28-18(3,4)5)15-22-23-17(27-15)29(25,26)9-11-12(19)7-6-8-13(11)20/h6-8,10,14H,9H2,1-5H3,(H,21,24)/t14-/m0/s1
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n/an/a 1.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM81198
PNG
(Ethyl Violet | MLS001359914 | SMR001224407 | [4-[b...)
Show SMILES CCN(CC)c1ccc(cc1)[C+](c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC
Show InChI InChI=1S/C31H42N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-24H,7-12H2,1-6H3/q+1
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n/an/a 1.08E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM61540
PNG
(5-(4-chlorophenyl)sulfonyl-N-methyl-1,2,3-thiadiaz...)
Show SMILES CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H8ClN3O3S2/c1-12-9(15)8-10(18-14-13-8)19(16,17)7-4-2-6(11)3-5-7/h2-5H,1H3,(H,12,15)
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n/an/a 1.13E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM80701
PNG
(2-(1,4-diketo-2-naphthyl)-2-methyl-propionaldehyde...)
Show SMILES CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C14H12O3/c1-14(2,8-15)11-7-12(16)9-5-3-4-6-10(9)13(11)17/h3-8H,1-2H3
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n/an/a 1.15E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93526
PNG
(4-(keto-methyl-oxido-sulfuraniumyl)-3-nitro-benzoi...)
Show SMILES CS(=O)(=O)c1ccc(cc1[N+]([O-])=O)C(=O)OCC(=O)N1CCN(CCC2CCCCC2)CC1
Show InChI InChI=1S/C22H31N3O7S/c1-33(30,31)20-8-7-18(15-19(20)25(28)29)22(27)32-16-21(26)24-13-11-23(12-14-24)10-9-17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14,16H2,1H3
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n/an/a 1.16E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM33080
PNG
(2-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,...)
Show SMILES CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C18H15N5O5S2/c1-2-14(24)27-8-7-19-11-9-13(15-16(22-28-21-15)17(11)23(25)26)30-18-20-10-5-3-4-6-12(10)29-18/h3-6,9,19H,2,7-8H2,1H3
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n/an/a 1.22E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM80079
PNG
(5-bromanyl-1-[[4-methylidene-5-oxidanylidene-2-(4-...)
Show SMILES Brc1cn(CC2(CC(=C)C(=O)O2)c2ccc(cc2)-c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H17BrN2O4/c1-14-11-22(29-20(14)27,13-25-12-18(23)19(26)24-21(25)28)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,12H,1,11,13H2,(H,24,26,28)
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n/an/a 1.22E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93486
PNG
(5-chloranyl-2-[(3-methylphenyl)methylsulfonyl]-N-(...)
Show SMILES Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)NCc2ccccc2)c1
Show InChI InChI=1S/C20H18ClN3O3S/c1-14-6-5-9-16(10-14)13-28(26,27)20-23-12-17(21)18(24-20)19(25)22-11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3,(H,22,25)
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n/an/a 1.23E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93475
PNG
(2-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phe...)
Show SMILES CN1CCN(CC1)c1ccc(NC(=O)c2c3CN(Cc4ccccc4)CCc3nc3ccccc23)c(C)c1
Show InChI InChI=1S/C32H35N5O/c1-23-20-25(37-18-16-35(2)17-19-37)12-13-28(23)34-32(38)31-26-10-6-7-11-29(26)33-30-14-15-36(22-27(30)31)21-24-8-4-3-5-9-24/h3-13,20H,14-19,21-22H2,1-2H3,(H,34,38)
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n/an/a 1.23E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM67953
PNG
(1-(3-chlorophenyl)-3-(1-phenyltetrazol-5-yl)sulfan...)
Show SMILES Oc1cc(Sc2nnnn2-c2ccccc2)c(O)n1-c1cccc(Cl)c1
Show InChI InChI=1S/C17H12ClN5O2S/c18-11-5-4-8-13(9-11)22-15(24)10-14(16(22)25)26-17-19-20-21-23(17)12-6-2-1-3-7-12/h1-10,24-25H
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n/an/a 1.26E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM47056
PNG
(1-(2-methylphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-...)
Show SMILES Cc1ccccc1-n1c(O)cc(Sc2nnc(o2)-c2ccccc2)c1O
Show InChI InChI=1S/C19H15N3O3S/c1-12-7-5-6-10-14(12)22-16(23)11-15(18(22)24)26-19-21-20-17(25-19)13-8-3-2-4-9-13/h2-11,23-24H,1H3
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n/an/a 1.27E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM61664
PNG
(1-anilino-3-(4-chlorophenyl)-1H-pyrrole-2,5-dione ...)
Show SMILES Clc1ccc(cc1)C1=CC(=O)N(Nc2ccccc2)C1=O
Show InChI InChI=1S/C16H11ClN2O2/c17-12-8-6-11(7-9-12)14-10-15(20)19(16(14)21)18-13-4-2-1-3-5-13/h1-10,18H
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n/an/a 1.30E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM60974
PNG
(MLS001291206 | N-(3-maleimidophenyl)thiophene-2-ca...)
Show SMILES O=C(Nc1cccc(c1)N1C(=O)C=CC1=O)c1cccs1
Show InChI InChI=1S/C15H10N2O3S/c18-13-6-7-14(19)17(13)11-4-1-3-10(9-11)16-15(20)12-5-2-8-21-12/h1-9H,(H,16,20)
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n/an/a 1.41E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM80083
PNG
(3'-ketospiro[1,3-dithiole-2,7'-dithiolo[4,3-b]thio...)
Show SMILES COC(=O)C1=C(SC2(S1)c1ssc(=O)c1SC(C(=O)OC)=C2C(=O)OC)C(=O)OC
Show InChI InChI=1S/C16H12O9S5/c1-22-11(17)5-6(12(18)23-2)26-9-10(29-30-15(9)21)16(5)27-7(13(19)24-3)8(28-16)14(20)25-4/h1-4H3
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n/an/a 1.41E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM41384
PNG
(MLS000042033 | N-[(1S,2R)-1-[5-(2,5-dimethylbenzyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(o1)S(=O)(=O)Cc1cc(C)ccc1C
Show InChI InChI=1S/C21H31N3O5S/c1-8-14(3)17(22-19(25)29-21(5,6)7)18-23-24-20(28-18)30(26,27)12-16-11-13(2)9-10-15(16)4/h9-11,14,17H,8,12H2,1-7H3,(H,22,25)/t14-,17+/m1/s1
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n/an/a 1.52E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM66070
PNG
(1-(2-benzoylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dio...)
Show SMILES O=C(c1ccccc1)c1ccccc1N1C(=O)C=CC1=O
Show InChI InChI=1S/C17H11NO3/c19-15-10-11-16(20)18(15)14-9-5-4-8-13(14)17(21)12-6-2-1-3-7-12/h1-11H
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n/an/a 1.55E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93489
PNG
(1-[3,4-dimethyl-2-(4-methylphenyl)-7-pyrazolo[3,4-...)
Show SMILES Cc1n(nc2c(nnc(C)c12)N1CCC(CC1)C(=O)NCc1ccccc1C)-c1ccc(C)cc1
Show InChI InChI=1S/C28H32N6O/c1-18-9-11-24(12-10-18)34-21(4)25-20(3)30-31-27(26(25)32-34)33-15-13-22(14-16-33)28(35)29-17-23-8-6-5-7-19(23)2/h5-12,22H,13-17H2,1-4H3,(H,29,35)
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n/an/a 1.62E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM43513
PNG
(3-(4-Phenyl-6-trifluoromethyl-pyrimidine-2-sulfony...)
Show SMILES COC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C15H13F3N2O4S/c1-24-13(21)7-8-25(22,23)14-19-11(10-5-3-2-4-6-10)9-12(20-14)15(16,17)18/h2-6,9H,7-8H2,1H3
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n/an/a 1.64E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM53605
PNG
(5-[bis(chloranyl)-(1-phenyl-1,2,3,4-tetrazol-5-yl)...)
Show SMILES ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
Show InChI InChI=1S/C15H10Cl2N8/c16-15(17,13-18-20-22-24(13)11-7-3-1-4-8-11)14-19-21-23-25(14)12-9-5-2-6-10-12/h1-10H
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n/an/a>1.66E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM46667
PNG
(2-phenyl-1,2-benzothiazol-3-one | 2-phenyl-1,2-ben...)
Show SMILES O=c1n(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 1.66E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93536
PNG
((6aR,11aS)-9-chloro-6-cyclohexyl-3-methoxy-5-oxo-6...)
Show SMILES CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc21
Show InChI InChI=1S/C26H28ClNO4/c1-3-32-25(30)26-15-16-13-17(27)9-11-20(16)23(26)28(18-7-5-4-6-8-18)24(29)21-14-19(31-2)10-12-22(21)26/h9-14,18,23H,3-8,15H2,1-2H3/t23-,26+/m1/s1
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n/an/a 1.68E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM54499
PNG
(3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-...)
Show SMILES COc1cccc2sc(nc12)N(CCCN(C)C)C(=O)CCS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H27N3O4S2/c1-24(2)14-8-15-25(22-23-21-18(29-3)11-7-12-19(21)30-22)20(26)13-16-31(27,28)17-9-5-4-6-10-17/h4-7,9-12H,8,13-16H2,1-3H3
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n/an/a 1.72E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM61932
PNG
(2-(3-keto-1,2-benzothiazol-2-yl)-N-(p-tolyl)acetam...)
Show SMILES Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
Show InChI InChI=1S/C16H14N2O2S/c1-11-6-8-12(9-7-11)17-15(19)10-18-16(20)13-4-2-3-5-14(13)21-18/h2-9H,10H2,1H3,(H,17,19)
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n/an/a 1.77E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM43524
PNG
(4-(4-fluorophenyl)-2-(methylsulfonyl)-6-(trifluoro...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccc(F)cc1
Show InChI InChI=1S/C12H8F4N2O2S/c1-21(19,20)11-17-9(6-10(18-11)12(14,15)16)7-2-4-8(13)5-3-7/h2-6H,1H3
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n/an/a 1.77E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM54810
PNG
((E)-N-[2-(cyclohexylamino)-2-keto-ethyl]-4-(2-hydr...)
Show SMILES COCCN(CC(=O)NC1CCCCC1)C(=O)\C=C\C(=O)c1ccc(OC)cc1O
Show InChI InChI=1S/C22H30N2O6/c1-29-13-12-24(15-21(27)23-16-6-4-3-5-7-16)22(28)11-10-19(25)18-9-8-17(30-2)14-20(18)26/h8-11,14,16,26H,3-7,12-13,15H2,1-2H3,(H,23,27)/b11-10+
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n/an/a 1.78E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93528
PNG
((1S,4R,6S,6aR,9R,11bS)-methyl 1-acetoxy-6-hydroxy-...)
Show SMILES COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)C3CC[C@@H]4C[C@@]3([C@@H](O)CC12)C(=O)C4=C
Show InChI InChI=1S/C23H32O6/c1-12-14-6-7-15-22(4)16(10-17(25)23(15,11-14)19(12)26)21(3,20(27)28-5)9-8-18(22)29-13(2)24/h14-18,25H,1,6-11H2,2-5H3/t14-,15?,16?,17+,18+,21-,22+,23-/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM63626
PNG
(3-({7-[(1-methyl-1H-imidazol-2-yl)thio]-4-nitro-2,...)
Show SMILES Cn1ccnc1Sc1cc(NCCCO)c([N+]([O-])=O)c2nonc12
Show InChI InChI=1S/C13H14N6O4S/c1-18-5-4-15-13(18)24-9-7-8(14-3-2-6-20)12(19(21)22)11-10(9)16-23-17-11/h4-5,7,14,20H,2-3,6H2,1H3
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n/an/a 1.82E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM60990
PNG
(MLS001336050 | SMR000875330 | Thimerosal | cid_166...)
Show SMILES CC[Hg]Sc1ccccc1C([O-])=O
Show InChI InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-2
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n/an/a 1.83E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM54724
PNG
(1-anilino-3-phenyl-1H-pyrrole-2,5-dione | 1-anilin...)
Show SMILES O=C1C=C(C(=O)N1Nc1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H12N2O2/c19-15-11-14(12-7-3-1-4-8-12)16(20)18(15)17-13-9-5-2-6-10-13/h1-11,17H
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n/an/a 1.87E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93535
PNG
((6aR,11aS)-6-amyl-9-chloro-5-keto-3-methoxy-6a,11-...)
Show SMILES CCCCCN1[C@@H]2c3ccc(Cl)cc3C[C@]2(C(=O)OCC)c2ccc(OC)cc2C1=O
Show InChI InChI=1S/C25H28ClNO4/c1-4-6-7-12-27-22-19-10-8-17(26)13-16(19)15-25(22,24(29)31-5-2)21-11-9-18(30-3)14-20(21)23(27)28/h8-11,13-14,22H,4-7,12,15H2,1-3H3/t22-,25+/m1/s1
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n/an/a 1.88E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM62227
PNG
(5-(4-chlorophenyl)sulfonyl-N-phenyl-1,2,3-thiadiaz...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)c1snnc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C15H10ClN3O3S2/c16-10-6-8-12(9-7-10)24(21,22)15-13(18-19-23-15)14(20)17-11-4-2-1-3-5-11/h1-9H,(H,17,20)
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n/an/a 1.88E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93543
PNG
((6aR,11aS)-6-cyclohexyl-3-methoxy-8-methyl-5-oxo-6...)
Show SMILES CCOC(=O)[C@]12Cc3ccc(C)cc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc21
Show InChI InChI=1S/C27H31NO4/c1-4-32-26(30)27-16-18-11-10-17(2)14-21(18)24(27)28(19-8-6-5-7-9-19)25(29)22-15-20(31-3)12-13-23(22)27/h10-15,19,24H,4-9,16H2,1-3H3/t24-,27+/m1/s1
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n/an/a 1.91E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM61926
PNG
(KSC-4-254 | KUC104123N | N-(4-fluorophenyl)-2-(3-k...)
Show SMILES Fc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
Show InChI InChI=1S/C15H11FN2O2S/c16-10-5-7-11(8-6-10)17-14(19)9-18-15(20)12-3-1-2-4-13(12)21-18/h1-8H,9H2,(H,17,19)
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n/an/a 1.93E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93542
PNG
((6aR,11aS)-6-cyclohexyl-3-methoxy-9-methyl-5-oxo-6...)
Show SMILES CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc21
Show InChI InChI=1S/C27H31NO4/c1-4-32-26(30)27-16-18-14-17(2)10-12-21(18)24(27)28(19-8-6-5-7-9-19)25(29)22-15-20(31-3)11-13-23(22)27/h10-15,19,24H,4-9,16H2,1-3H3/t24-,27+/m1/s1
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n/an/a 1.93E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93480
PNG
(1-hydroxy-2-methyl-N-phenyl-6-(trifluoromethyl)-1H...)
Show SMILES Cc1c(C(=O)Nc2ccccc2)c2ccc(cc2n1O)C(F)(F)F
Show InChI InChI=1S/C17H13F3N2O2/c1-10-15(16(23)21-12-5-3-2-4-6-12)13-8-7-11(17(18,19)20)9-14(13)22(10)24/h2-9,24H,1H3,(H,21,23)
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n/an/a 1.94E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM67092
PNG
((2S)-2-amino-N-[(3S,10R,13S,17S)-3-hydroxy-10,13-d...)
Show SMILES CC(C)(C)[C@H](N)C(=O)N[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C25H42N2O2/c1-23(2,3)21(26)22(29)27-20-9-8-18-17-7-6-15-14-16(28)10-12-24(15,4)19(17)11-13-25(18,20)5/h6,16-21,28H,7-14,26H2,1-5H3,(H,27,29)/t16-,17?,18?,19?,20-,21+,24-,25-/m0/s1
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n/an/a 1.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM46087
PNG
(5-fluoranyl-2-(4-methoxyphenyl)-1,2-benzothiazol-3...)
Show SMILES COc1ccc(cc1)-n1sc2ccc(F)cc2c1=O
Show InChI InChI=1S/C14H10FNO2S/c1-18-11-5-3-10(4-6-11)16-14(17)12-8-9(15)2-7-13(12)19-16/h2-8H,1H3
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n/an/a 1.99E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM80060
PNG
(2-(2-methyl-1H-indol-3-yl)-p-benzoquinone | 2-(2-m...)
Show SMILES Cc1[nH]c2ccccc2c1C1=CC(=O)C=CC1=O
Show InChI InChI=1S/C15H11NO2/c1-9-15(11-4-2-3-5-13(11)16-9)12-8-10(17)6-7-14(12)18/h2-8,16H,1H3
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n/an/a 1.99E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM67258
PNG
((E)-N-[2-(cyclohexylamino)-2-keto-ethyl]-4-(2-hydr...)
Show SMILES COc1ccc(C(=O)\C=C\C(=O)N(CC2CCCO2)CC(=O)NC2CCCCC2)c(O)c1
Show InChI InChI=1S/C24H32N2O6/c1-31-18-9-10-20(22(28)14-18)21(27)11-12-24(30)26(15-19-8-5-13-32-19)16-23(29)25-17-6-3-2-4-7-17/h9-12,14,17,19,28H,2-8,13,15-16H2,1H3,(H,25,29)/b12-11+
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n/an/a 1.99E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93533
PNG
((6aR,11aS)-9-chloro-6-cyclohexyl-5-keto-6a,11-dihy...)
Show SMILES CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc21
Show InChI InChI=1S/C25H26ClNO3/c1-2-30-24(29)25-15-16-14-17(26)12-13-19(16)22(25)27(18-8-4-3-5-9-18)23(28)20-10-6-7-11-21(20)25/h6-7,10-14,18,22H,2-5,8-9,15H2,1H3/t22-,25+/m1/s1
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n/an/a 1.99E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93539
PNG
((6aR,11aS)-6-cyclohexyl-5-keto-8-methyl-6a,11-dihy...)
Show SMILES CCOC(=O)[C@]12Cc3ccc(C)cc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc21
Show InChI InChI=1S/C26H29NO3/c1-3-30-25(29)26-16-18-14-13-17(2)15-21(18)23(26)27(19-9-5-4-6-10-19)24(28)20-11-7-8-12-22(20)26/h7-8,11-15,19,23H,3-6,9-10,16H2,1-2H3/t23-,26+/m1/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM93524
PNG
(MLS003124149 | N-[2-(dimethylamino)ethyl]-3-[6-(4-...)
Show SMILES CCSc1ccc(cc1)-c1cc(NC=O)c2ncc(-c3cccc(c3)C(=O)NCCN(C)C)n2c1
Show InChI InChI=1S/C27H29N5O2S/c1-4-35-23-10-8-19(9-11-23)22-15-24(30-18-33)26-29-16-25(32(26)17-22)20-6-5-7-21(14-20)27(34)28-12-13-31(2)3/h5-11,14-18H,4,12-13H2,1-3H3,(H,28,34)(H,30,33)
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n/an/a 2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM71471
PNG
(2-benzylsulfonyl-5-chloro-N-[(4-methoxyphenyl)meth...)
Show SMILES COc1ccc(CNC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C20H18ClN3O4S/c1-28-16-9-7-14(8-10-16)11-22-19(25)18-17(21)12-23-20(24-18)29(26,27)13-15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,22,25)
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n/an/a 2.10E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM71444
PNG
(5-chloro-2-(3-methylbenzyl)sulfonyl-N-piperonyl-py...)
Show SMILES Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)NCc2ccc3OCOc3c2)c1
Show InChI InChI=1S/C21H18ClN3O5S/c1-13-3-2-4-15(7-13)11-31(27,28)21-24-10-16(22)19(25-21)20(26)23-9-14-5-6-17-18(8-14)30-12-29-17/h2-8,10H,9,11-12H2,1H3,(H,23,26)
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n/an/a 2.11E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM66519
PNG
((5E)-3-(3-chlorophenyl)-5-[(5-morpholin-4-ylfuran-...)
Show SMILES Clc1cccc(c1)N1C(=O)NC(=Cc2ccc(o2)N2CCOCC2)C1=O
Show InChI InChI=1S/C18H16ClN3O4/c19-12-2-1-3-13(10-12)22-17(23)15(20-18(22)24)11-14-4-5-16(26-14)21-6-8-25-9-7-21/h1-5,10-11H,6-9H2,(H,20,24)
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n/an/a 2.13E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83275
PNG
(MLS002701540 | SMR001565141 | cid_457901)
Show SMILES CC(=O)OCC1(C)CCCC23COC(O)(C(O)C12)C12C(O)C(CCC31)C(=C)C2=O
Show InChI InChI=1S/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3
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n/an/a 2.21E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM61910
PNG
(6-fluoranyl-2-phenyl-1,2-benzothiazol-3-one | 6-fl...)
Show SMILES Fc1ccc2c(c1)sn(-c1ccccc1)c2=O
Show InChI InChI=1S/C13H8FNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H
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n/an/a 2.34E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM61923
PNG
(KSC-6-110 | KUC103884N | N-(3-keto-2-phenyl-1,2-be...)
Show SMILES CC(=O)Nc1ccc2sn(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C15H12N2O2S/c1-10(18)16-11-7-8-14-13(9-11)15(19)17(20-14)12-5-3-2-4-6-12/h2-9H,1H3,(H,16,18)
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n/an/a 2.34E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%