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Compile Data Set for Download or QSAR

Found 25 hits with Last Name = 'zeissler' and Initial = 'a'   
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
Rhomboid protease GlpG


(Haemophilus influenzae (g-Proteobacteria))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 660n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid domain-containing protein


(Thermotoga maritima (Thermotogales))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 1.00E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid domain-containing protein


(Aquifex aeolicus (Aquificales))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 1.10E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid domain-containing protein


(Aquifex aeolicus (Aquificales))
BDBM165194
PNG
(4‐Chloro‐7‐nitro‐3‐[...)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)c(OCCCCCc3ccccc3)oc(=O)c2c1
Show InChI InChI=1S/C20H18ClNO5/c21-18-16-11-10-15(22(24)25)13-17(16)19(23)27-20(18)26-12-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2
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UniChem
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n/an/a 1.70E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid protease GluP [F193S,L370F,L379S,R499W]


(Bacillus subtilis (Firmicutes))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 4.10E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid protease GlpG


(Haemophilus influenzae (g-Proteobacteria))
BDBM165194
PNG
(4‐Chloro‐7‐nitro‐3‐[...)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)c(OCCCCCc3ccccc3)oc(=O)c2c1
Show InChI InChI=1S/C20H18ClNO5/c21-18-16-11-10-15(22(24)25)13-17(16)19(23)27-20(18)26-12-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2
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UniChem
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n/an/a 4.60E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
AN1-type domain-containing protein


(Archaeoglobus fulgidus (AfROM))
BDBM165195
PNG
((4S)‐4‐(pent‐4‐yn‐1&...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@H](CCCC#C)OC1=O |r|
Show InChI InChI=1S/C17H20O5/c1-5-6-7-8-12-15(17(18)22-12)11-9-13(19-2)16(21-4)14(10-11)20-3/h1,9-10,12,15H,6-8H2,2-4H3/t12-,15-/m0/s1
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UniChem
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n/an/a 5.00E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
AN1-type domain-containing protein


(Archaeoglobus fulgidus (AfROM))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 8.10E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid protease AarA


(Providencia stuartii (Enterobacteria))
BDBM165194
PNG
(4‐Chloro‐7‐nitro‐3‐[...)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)c(OCCCCCc3ccccc3)oc(=O)c2c1
Show InChI InChI=1S/C20H18ClNO5/c21-18-16-11-10-15(22(24)25)13-17(16)19(23)27-20(18)26-12-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2
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UniChem
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n/an/a 1.00E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid protease AarA


(Providencia stuartii (Enterobacteria))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 1.00E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid domain-containing protein


(Pyrococcus horikoshii (Euryarchaeotes))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 1.60E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid protease GlpG


(Escherichia coli (Enterobacteria))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 1.90E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid-related protein 3


(Mus musculus (Mouse))
BDBM165194
PNG
(4‐Chloro‐7‐nitro‐3‐[...)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)c(OCCCCCc3ccccc3)oc(=O)c2c1
Show InChI InChI=1S/C20H18ClNO5/c21-18-16-11-10-15(22(24)25)13-17(16)19(23)27-20(18)26-12-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2
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UniChem
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n/an/a 2.40E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid domain-containing protein


(Pyrococcus horikoshii (Euryarchaeotes))
BDBM165194
PNG
(4‐Chloro‐7‐nitro‐3‐[...)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)c(OCCCCCc3ccccc3)oc(=O)c2c1
Show InChI InChI=1S/C20H18ClNO5/c21-18-16-11-10-15(22(24)25)13-17(16)19(23)27-20(18)26-12-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2
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UniChem
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n/an/a 2.50E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid protease GluP [F193S,L370F,L379S,R499W]


(Bacillus subtilis (Firmicutes))
BDBM165194
PNG
(4‐Chloro‐7‐nitro‐3‐[...)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)c(OCCCCCc3ccccc3)oc(=O)c2c1
Show InChI InChI=1S/C20H18ClNO5/c21-18-16-11-10-15(22(24)25)13-17(16)19(23)27-20(18)26-12-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2
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UniChem
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n/an/a 2.50E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid domain-containing protein


(Thermotoga maritima (Thermotogales))
BDBM165196
PNG
((4S)‐4‐(pent‐4‐yn‐1&...)
Show SMILES CCCCC[C@H]1[C@H](CCCC#C)OC1=O |r|
Show InChI InChI=1S/C13H20O2/c1-3-5-7-9-11-12(15-13(11)14)10-8-6-4-2/h2,11-12H,3,5-10H2,1H3/t11-,12-/m0/s1
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n/an/a 2.70E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
GlpG protein


(Vibrio cholerae (g-Proteobacteria))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 2.70E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid-related protein 1


(Mus musculus (Mouse))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 2.80E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid domain-containing protein


(Thermotoga maritima (Thermotogales))
BDBM165194
PNG
(4‐Chloro‐7‐nitro‐3‐[...)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)c(OCCCCCc3ccccc3)oc(=O)c2c1
Show InChI InChI=1S/C20H18ClNO5/c21-18-16-11-10-15(22(24)25)13-17(16)19(23)27-20(18)26-12-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2
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n/an/a 2.80E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid-related protein 1


(Mus musculus (Mouse))
BDBM165194
PNG
(4‐Chloro‐7‐nitro‐3‐[...)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)c(OCCCCCc3ccccc3)oc(=O)c2c1
Show InChI InChI=1S/C20H18ClNO5/c21-18-16-11-10-15(22(24)25)13-17(16)19(23)27-20(18)26-12-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2
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n/an/a 3.90E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid protease GlpG


(Escherichia coli (Enterobacteria))
BDBM165197
PNG
((4S)‐3‐butyl‐4‐(pent‐...)
Show SMILES CCCC[C@H]1[C@H](CCCC#C)OC1=O |r|
Show InChI InChI=1S/C12H18O2/c1-3-5-7-9-11-10(8-6-4-2)12(13)14-11/h1,10-11H,4-9H2,2H3/t10-,11-/m0/s1
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n/an/a 4.40E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid domain-containing protein


(Thermotoga maritima (Thermotogales))
BDBM165197
PNG
((4S)‐3‐butyl‐4‐(pent‐...)
Show SMILES CCCC[C@H]1[C@H](CCCC#C)OC1=O |r|
Show InChI InChI=1S/C12H18O2/c1-3-5-7-9-11-10(8-6-4-2)12(13)14-11/h1,10-11H,4-9H2,2H3/t10-,11-/m0/s1
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PubMed
n/an/a 4.80E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid protease GlpG


(Haemophilus influenzae (g-Proteobacteria))
BDBM165195
PNG
((4S)‐4‐(pent‐4‐yn‐1&...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@H](CCCC#C)OC1=O |r|
Show InChI InChI=1S/C17H20O5/c1-5-6-7-8-12-15(17(18)22-12)11-9-13(19-2)16(21-4)14(10-11)20-3/h1,9-10,12,15H,6-8H2,2-4H3/t12-,15-/m0/s1
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UniChem
Article
PubMed
n/an/a 6.50E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
Rhomboid-related protein 3


(Mus musculus (Mouse))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
KEGG

UniProtKB/SwissProt

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MCE
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Article
PubMed
n/an/a 7.00E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair
GlpG protein


(Vibrio cholerae (g-Proteobacteria))
BDBM165194
PNG
(4‐Chloro‐7‐nitro‐3‐[...)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)c(OCCCCCc3ccccc3)oc(=O)c2c1
Show InChI InChI=1S/C20H18ClNO5/c21-18-16-11-10-15(22(24)25)13-17(16)19(23)27-20(18)26-12-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.60E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)


Article DOI: 10.1021/acschembio.5b00514
BindingDB Entry DOI: 10.7270/Q2668BZ8
More data for this
Ligand-Target Pair