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Compile Data Set for Download or QSAR

Found 55 hits Enz. Inhib. hit(s) with Target = 'PvdQ'   
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
PvdQ


(Pseudomonas aeruginosa)
BDBM113783
PNG
(2-(4-Chlorophenyl)-2-(3-chloropyridin-2-yl) aceton...)
Show SMILES Clc1ccc(cc1)C(C#N)c1ncccc1Cl
Show InChI InChI=1/C13H8Cl2N2/c14-10-5-3-9(4-6-10)11(8-16)13-12(15)2-1-7-17-13/h1-7,11H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113799
PNG
(2-(4-Chloro-2-fluorophenyl)-2-(5-(trifluoromethyl)...)
Show SMILES Fc1cc(Cl)ccc1C(C#N)c1ccc(cn1)C(F)(F)F
Show InChI InChI=1/C14H7ClF4N2/c15-9-2-3-10(12(16)5-9)11(6-20)13-4-1-8(7-21-13)14(17,18)19/h1-5,7,11H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113784
PNG
(2-(4-Chlorophenyl)-2-(6-(trifluoromethyl)pyridin-2...)
Show SMILES FC(F)(F)c1cccc(n1)C(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C14H8ClF3N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113772
PNG
(2-(4-Fluorophenyl)-2-(6-(trifluoromethyl)pyridin-2...)
Show SMILES Fc1ccc(cc1)C(C#N)c1cccc(n1)C(F)(F)F
Show InChI InChI=1/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PvdQ


(Pseudomonas aeruginosa)
BDBM113771
PNG
(2‐(4‐chlorophenyl)‐2‐(6...)
Show SMILES Clc1ccc(cc1)C(C#N)c1cccc(Cl)n1
Show InChI InChI=1/C13H8Cl2N2/c14-10-6-4-9(5-7-10)11(8-16)12-2-1-3-13(15)17-12/h1-7,11H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PvdQ


(Pseudomonas aeruginosa)
BDBM113781
PNG
(2-(4-Chloro-2-fluorophenyl)-2-(6-chloropyridin-2-y...)
Show SMILES Fc1cc(Cl)ccc1C(C#N)c1cccc(Cl)n1
Show InChI InChI=1/C13H7Cl2FN2/c14-8-4-5-9(11(16)6-8)10(7-17)12-2-1-3-13(15)18-12/h1-6,10H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113777
PNG
(2-(6-Chloropyridin-2-yl)-2-(4-fluorophenyl)acetoni...)
Show SMILES Fc1ccc(cc1)C(C#N)c1cccc(Cl)n1
Show InChI InChI=1/C13H8ClFN2/c14-13-3-1-2-12(17-13)11(8-16)9-4-6-10(15)7-5-9/h1-7,11H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113798
PNG
(6-((4-Chloro-2-fluorophenyl)(cyano)methyl) picolin...)
Show SMILES Fc1cc(Cl)ccc1C(C#N)c1cccc(n1)C#N
Show InChI InChI=1/C14H7ClFN3/c15-9-4-5-11(13(16)6-9)12(8-18)14-3-1-2-10(7-17)19-14/h1-6,12H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113782
PNG
(2-(4-Chlorophenyl)-2-(5-chloropyridin-2-yl) aceton...)
Show SMILES Clc1ccc(cc1)C(C#N)c1ccc(Cl)cn1
Show InChI InChI=1/C13H8Cl2N2/c14-10-3-1-9(2-4-10)12(7-16)13-6-5-11(15)8-17-13/h1-6,8,12H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113793
PNG
(6-(Cyano(4-fluorophenyl)methyl)picolinonitrile (25...)
Show SMILES Fc1ccc(cc1)C(C#N)c1cccc(n1)C#N
Show InChI InChI=1/C14H8FN3/c15-11-6-4-10(5-7-11)13(9-17)14-3-1-2-12(8-16)18-14/h1-7,13H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113794
PNG
(6-(Cyano(4-fluorophenyl)methyl)-3-methylpicolinoni...)
Show SMILES Cc1ccc(nc1C#N)C(C#N)c1ccc(F)cc1
Show InChI InChI=1/C15H10FN3/c1-10-2-7-14(19-15(10)9-18)13(8-17)11-3-5-12(16)6-4-11/h2-7,13H,1H3
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113797
PNG
(2-(4-(Trifluoromethyl)phenyl)-2-(6-(trifluoromethy...)
Show SMILES FC(F)(F)c1ccc(cc1)C(C#N)c1cccc(n1)C(F)(F)F
Show InChI InChI=1/C15H8F6N2/c16-14(17,18)10-6-4-9(5-7-10)11(8-22)12-2-1-3-13(23-12)15(19,20)21/h1-7,11H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113785
PNG
(6-((4-Chlorophenyl)(cyano)methyl)picolinonitrile (...)
Show SMILES Clc1ccc(cc1)C(C#N)c1cccc(n1)C#N
Show InChI InChI=1/C14H8ClN3/c15-11-6-4-10(5-7-11)13(9-17)14-3-1-2-12(8-16)18-14/h1-7,13H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113790
PNG
(6-((4-Chlorophenyl)(cyano)methyl)-3-methyl picolin...)
Show SMILES Cc1ccc(nc1C#N)C(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C15H10ClN3/c1-10-2-7-14(19-15(10)9-18)13(8-17)11-3-5-12(16)6-4-11/h2-7,13H,1H3
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113803
PNG
(2-(3-Chloropyridin-2-yl)-2-(2,4-dichlorophenyl) ac...)
Show SMILES Clc1ccc(C(C#N)c2ncccc2Cl)c(Cl)c1
Show InChI InChI=1/C13H7Cl3N2/c14-8-3-4-9(12(16)6-8)10(7-17)13-11(15)2-1-5-18-13/h1-6,10H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113786
PNG
(2-(4-Chlorophenyl)-2-(6-methylpyridin-2-yl)acetoni...)
Show SMILES Cc1cccc(n1)C(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C14H11ClN2/c1-10-3-2-4-14(17-10)13(9-16)11-5-7-12(15)8-6-11/h2-8,13H,1H3
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113787
PNG
(2-(4-Chlorophenyl)-2-(5-methylpyridin-2-yl) aceton...)
Show SMILES Cc1ccc(nc1)C(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C14H11ClN2/c1-10-2-7-14(17-9-10)13(8-16)11-3-5-12(15)6-4-11/h2-7,9,13H,1H3
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113780
PNG
(2-(6-Chloropyridin-2-yl)-2-(2,4-dichlorophenyl) ac...)
Show SMILES Clc1ccc(C(C#N)c2cccc(Cl)n2)c(Cl)c1
Show InChI InChI=1/C13H7Cl3N2/c14-8-4-5-9(11(15)6-8)10(7-17)12-2-1-3-13(16)18-12/h1-6,10H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113813
PNG
(2-(4-Chlorophenyl)-2-(pyrrolidin-1-yl)acetonitrile...)
Show SMILES Clc1ccc(cc1)C(C#N)N1CCCC1
Show InChI InChI=1/C12H13ClN2/c13-11-5-3-10(4-6-11)12(9-14)15-7-1-2-8-15/h3-6,12H,1-2,7-8H2
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113792
PNG
(2-(4-Chlorophenyl)-2-(pyridin-2-yl)acetonitrile (2...)
Show SMILES Clc1ccc(cc1)C(C#N)c1ccccn1
Show InChI InChI=1/C13H9ClN2/c14-11-6-4-10(5-7-11)12(9-15)13-3-1-2-8-16-13/h1-8,12H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113815
PNG
(2-(4-Fluorophenyl)-4-methoxybutanenitrile (47))
Show SMILES COCCC(C#N)c1ccc(F)cc1
Show InChI InChI=1/C11H12FNO/c1-14-7-6-10(8-13)9-2-4-11(12)5-3-9/h2-5,10H,6-7H2,1H3
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113807
PNG
(2-(4-Chlorophenyl)-4-methylpentanenitrile (39))
Show SMILES CC(C)CC(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C12H14ClN/c1-9(2)7-11(8-14)10-3-5-12(13)6-4-10/h3-6,9,11H,7H2,1-2H3
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113801
PNG
(6-(Cyano(2,4-dichlorophenyl)methyl)picolinonitrile...)
Show SMILES Clc1ccc(C(C#N)c2cccc(n2)C#N)c(Cl)c1
Show InChI InChI=1/C14H7Cl2N3/c15-9-4-5-11(13(16)6-9)12(8-18)14-3-1-2-10(7-17)19-14/h1-6,12H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113775
PNG
(2‐(6‐chloropyridin‐2‐yl)&#...)
Show SMILES Clc1cccc(n1)C(C#N)c1ccccc1
Show InChI InChI=1/C13H9ClN2/c14-13-8-4-7-12(16-13)11(9-15)10-5-2-1-3-6-10/h1-8,11H
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The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113814
PNG
(2-(4-Fluorophenyl)hexanenitrile (46))
Show SMILES CCCCC(C#N)c1ccc(F)cc1
Show InChI InChI=1/C12H14FN/c1-2-3-4-11(9-14)10-5-7-12(13)8-6-10/h5-8,11H,2-4H2,1H3
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n/an/a 320n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113818
PNG
(2-(5-Fluoropyridin-2-yl)hexanenitrile (50))
Show SMILES CCCCC(C#N)c1ccc(F)cn1
Show InChI InChI=1/C11H13FN2/c1-2-3-4-9(7-13)11-6-5-10(12)8-14-11/h5-6,8-9H,2-4H2,1H3
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n/an/a 370n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113778
PNG
(2-(6-Chloropyridin-2-yl)-2-(4-(trifluoromethyl) ph...)
Show SMILES FC(F)(F)c1ccc(cc1)C(C#N)c1cccc(Cl)n1
Show InChI InChI=1/C14H8ClF3N2/c15-13-3-1-2-12(20-13)11(8-19)9-4-6-10(7-5-9)14(16,17)18/h1-7,11H
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n/an/a 390n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113776
PNG
(2‐(6‐chloropyridin‐2‐yl)&#...)
Show SMILES COc1ccccc1C(C#N)c1cccc(Cl)n1
Show InChI InChI=1/C14H11ClN2O/c1-18-13-7-3-2-5-10(13)11(9-16)12-6-4-8-14(15)17-12/h2-8,11H,1H3
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n/an/a 400n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113808
PNG
(2-(4-Chlorophenyl)-3-cyclopropylpropanenitrile (40...)
Show SMILES Clc1ccc(cc1)C(CC1CC1)C#N
Show InChI InChI=1/C12H12ClN/c13-12-5-3-10(4-6-12)11(8-14)7-9-1-2-9/h3-6,9,11H,1-2,7H2
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n/an/a 540n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113789
PNG
(2-(6-Chloro-5-(trifluoromethyl)pyridin-2-yl)-2-(4-...)
Show SMILES FC(F)(F)c1ccc(nc1Cl)C(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C14H7Cl2F3N2/c15-9-3-1-8(2-4-9)10(7-20)12-6-5-11(13(16)21-12)14(17,18)19/h1-6,10H
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n/an/a 620n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113800
PNG
(2-(4-Chloro-2-fluorophenyl)-2-(6-chloro-5-(trifluo...)
Show SMILES Fc1cc(Cl)ccc1C(C#N)c1ccc(c(Cl)n1)C(F)(F)F
Show InChI InChI=1/C14H6Cl2F4N2/c15-7-1-2-8(11(17)5-7)9(6-21)12-4-3-10(13(16)22-12)14(18,19)20/h1-5,9H
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n/an/a 630n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113795
PNG
(2-(6-Chloro-5-(trifluoromethyl)pyridin-2-yl)-2-(4-...)
Show SMILES Fc1ccc(cc1)C(C#N)c1ccc(c(Cl)n1)C(F)(F)F
Show InChI InChI=1/C14H7ClF4N2/c15-13-11(14(17,18)19)5-6-12(21-13)10(7-20)8-1-3-9(16)4-2-8/h1-6,10H
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n/an/a 740n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113804
PNG
(2-(6-Chloro-5-(trifluoromethyl)pyridin-2-yl)-2-(2,...)
Show SMILES FC(F)(F)c1ccc(nc1Cl)C(C#N)c1ccc(Cl)cc1Cl
Show InChI InChI=1/C14H6Cl3F3N2/c15-7-1-2-8(11(16)5-7)9(6-21)12-4-3-10(13(17)22-12)14(18,19)20/h1-5,9H
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n/an/a 970n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113822
PNG
(2-(4-Chlorophenyl)-2-(5-(trifluoromethyl)pyridin-2...)
Show SMILES CC(C#N)(c1ccc(Cl)cc1)c1ccc(cn1)C(F)(F)F
Show InChI InChI=1/C15H10ClF3N2/c1-14(9-20,10-2-5-12(16)6-3-10)13-7-4-11(8-21-13)15(17,18)19/h2-8H,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113806
PNG
(2-(4-Chlorophenyl)hexanenitrile (38))
Show SMILES CCCCC(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C12H14ClN/c1-2-3-4-11(9-14)10-5-7-12(13)8-6-10/h5-8,11H,2-4H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113779
PNG
(2-(6-Chloropyridin-2-yl)-2-(2-(trifluoromethoxy)-p...)
Show SMILES FC(F)(F)Oc1ccccc1C(C#N)c1cccc(Cl)n1
Show InChI InChI=1/C14H8ClF3N2O/c15-13-7-3-5-11(20-13)10(8-19)9-4-1-2-6-12(9)21-14(16,17)18/h1-7,10H
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n/an/a 1.70E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113802
PNG
(6-(Cyano(2,4-dichlorophenyl)methyl)nicotinonitrile...)
Show SMILES Clc1ccc(C(C#N)c2ccc(cn2)C#N)c(Cl)c1
Show InChI InChI=1/C14H7Cl2N3/c15-10-2-3-11(13(16)5-10)12(7-18)14-4-1-9(6-17)8-19-14/h1-5,8,12H
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n/an/a 1.80E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113796
PNG
(2-(6-Chloro-5-(trifluoromethyl)pyridin-2-yl)-2-(4-...)
Show SMILES FC(F)(F)c1ccc(cc1)C(C#N)c1ccc(c(Cl)n1)C(F)(F)F
Show InChI InChI=1/C15H7ClF6N2/c16-13-11(15(20,21)22)5-6-12(24-13)10(7-23)8-1-3-9(4-2-8)14(17,18)19/h1-6,10H
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n/an/a 2.30E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113788
PNG
(2-(4-Chlorophenyl)-2-(5-(trifluoromethyl)pyridin-2...)
Show SMILES FC(F)(F)c1ccc(nc1)C(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C14H8ClF3N2/c15-11-4-1-9(2-5-11)12(7-19)13-6-3-10(8-20-13)14(16,17)18/h1-6,8,12H
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n/an/a 2.40E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113791
PNG
(6-((4-Chlorophenyl)(cyano)methyl)nicotinonitrile (...)
Show SMILES Clc1ccc(cc1)C(C#N)c1ccc(cn1)C#N
Show InChI InChI=1/C14H8ClN3/c15-12-4-2-11(3-5-12)13(8-17)14-6-1-10(7-16)9-18-14/h1-6,9,13H
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n/an/a 2.50E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113820
PNG
(2-Chloro-6-((4-chlorophenyl)(1H-tetrazol-5-yl)-met...)
Show SMILES Clc1ccc(cc1)C(c1nnn[nH]1)c1cccc(Cl)n1
Show InChI InChI=1/C13H9Cl2N5/c14-9-6-4-8(5-7-9)12(13-17-19-20-18-13)10-2-1-3-11(15)16-10/h1-7,12H,(H,17,18,19,20)
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n/an/a 3.40E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113817
PNG
(2-(5-Chloropyridin-2-yl)hexanenitrile (49))
Show SMILES CCCCC(C#N)c1ccc(Cl)cn1
Show InChI InChI=1/C11H13ClN2/c1-2-3-4-9(7-13)11-6-5-10(12)8-14-11/h5-6,8-9H,2-4H2,1H3
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n/an/a 3.80E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113810
PNG
(2-(4-Chlorophenyl)-4-(2-methoxyethoxy)butanenitril...)
Show SMILES COCCOCCC(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C13H16ClNO2/c1-16-8-9-17-7-6-12(10-15)11-2-4-13(14)5-3-11/h2-5,12H,6-9H2,1H3
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n/an/a 4.70E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113809
PNG
(2-(4-Chlorophenyl)-4-methoxybutanenitrile (41))
Show SMILES COCCC(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C11H12ClNO/c1-14-7-6-10(8-13)9-2-4-11(12)5-3-9/h2-5,10H,6-7H2,1H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113805
PNG
(2-(4-Chlorophenyl)pentanenitrile (37))
Show SMILES CCCC(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C11H12ClN/c1-2-3-10(8-13)9-4-6-11(12)7-5-9/h4-7,10H,2-3H2,1H3
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n/an/a 5.90E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113821
PNG
(5-(1-(4-Chlorophenyl)pentyl)-1H-tetrazole (53))
Show SMILES CCCCC(c1nnn[nH]1)c1ccc(Cl)cc1
Show InChI InChI=1/C12H15ClN4/c1-2-3-4-11(12-14-16-17-15-12)9-5-7-10(13)8-6-9/h5-8,11H,2-4H2,1H3,(H,14,15,16,17)
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n/an/a 6.70E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113819
PNG
(2-(Pyridin-2-yl)hexanenitrile (51))
Show SMILES CCCCC(C#N)c1ccccn1
Show InChI InChI=1/C11H14N2/c1-2-3-6-10(9-12)11-7-4-5-8-13-11/h4-5,7-8,10H,2-3,6H2,1H3
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n/an/a 8.40E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113823
PNG
(8-Chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-...)
Show SMILES Clc1ccc2C(C#N)c3ncccc3CCc2c1
Show InChI InChI=1/C15H11ClN2/c16-12-5-6-13-11(8-12)4-3-10-2-1-7-18-15(10)14(13)9-17/h1-2,5-8,14H,3-4H2
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n/an/a 9.10E+3n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113811
PNG
(2-(4-Chlorophenyl)-4-(dimethylamino)butanenitrile ...)
Show SMILES CN(C)CCC(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C12H15ClN2/c1-15(2)8-7-11(9-14)10-3-5-12(13)6-4-10/h3-6,11H,7-8H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
PvdQ


(Pseudomonas aeruginosa)
BDBM113812
PNG
(2-(4-Chlorophenyl)-2-((2-methoxyethyl)amino) aceto...)
Show SMILES COCCNC(C#N)c1ccc(Cl)cc1
Show InChI InChI=1/C11H13ClN2O/c1-15-7-6-14-11(8-13)9-2-4-10(12)5-3-9/h2-5,11,14H,6-7H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Broad Institute , Cambridge, Massachusetts 02142, United States



Assay Description
The assay was performed with nine compound concentrations that ranged from 3 nM to 19.5 µM with PvdQ concentration of 20 nM. The positive contro...


ACS Chem Biol 9: 1536-44 (2014)


Article DOI: 10.1021/cb5001586
BindingDB Entry DOI: 10.7270/Q2PC311M
More data for this
Ligand-Target Pair
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