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PubMed code 19296695

Compile data set for download or QSAR
Found 38 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
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28356
PNG
((3R)-1-methyl-3-[(10R)-9-oxa-2-thiatricyclo[9.4.0....)
Show SMILES C[NH+]1CCC[C@H](C[C@H]2Oc3ccccc3Sc3ccccc23)C1
Show InChI InChI=1S/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/t15-,18-/m1/s1
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n/an/a 1.15E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28356
PNG
((3R)-1-methyl-3-[(10R)-9-oxa-2-thiatricyclo[9.4.0....)
Show SMILES C[NH+]1CCC[C@H](C[C@H]2Oc3ccccc3Sc3ccccc23)C1
Show InChI InChI=1S/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/t15-,18-/m1/s1
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n/an/a 1.46E+4n/an/an/an/an/an/a



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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n/an/a 2.18E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28346
PNG
(1-[(9S)-6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pent...)
Show SMILES CC[NH+]1CC[NH+](CC1)[C@H]1Cc2ccccc2Sc2ccc(Cl)cc12 |wU:8.8,(17.65,-5.9,;19.18,-6.02,;19.85,-7.41,;19.73,-8.94,;21.01,-9.81,;22.39,-9.14,;22.51,-7.61,;21.24,-6.74,;23.06,-10.53,;24.6,-10.53,;25.56,-11.73,;27.09,-11.24,;28.27,-12.32,;27.92,-13.88,;26.38,-14.34,;25.22,-13.23,;23.83,-13.9,;22.45,-13.23,;21.29,-14.34,;19.75,-13.88,;19.39,-12.32,;17.92,-11.86,;20.58,-11.24,;22.1,-11.73,)|
Show InChI InChI=1S/C20H23ClN2S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,2,9-13H2,1H3/p+2/t18-/m0/s1
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n/an/a 2.91E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28341
PNG
((9aR)-2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxo...)
Show SMILES [H][C@]12CCCC[NH+]1CC[NH+](CCC(=O)N1c3ccccc3Sc3ccc(Cl)cc13)C2
Show InChI InChI=1S/C23H26ClN3OS/c24-17-8-9-22-20(15-17)27(19-6-1-2-7-21(19)29-22)23(28)10-12-25-13-14-26-11-4-3-5-18(26)16-25/h1-2,6-9,15,18H,3-5,10-14,16H2/p+2/t18-/m1/s1
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n/an/a 3.19E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28341
PNG
((9aR)-2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxo...)
Show SMILES [H][C@]12CCCC[NH+]1CC[NH+](CCC(=O)N1c3ccccc3Sc3ccc(Cl)cc13)C2
Show InChI InChI=1S/C23H26ClN3OS/c24-17-8-9-22-20(15-17)27(19-6-1-2-7-21(19)29-22)23(28)10-12-25-13-14-26-11-4-3-5-18(26)16-25/h1-2,6-9,15,18H,3-5,10-14,16H2/p+2/t18-/m1/s1
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n/an/a 3.54E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28346
PNG
(1-[(9S)-6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pent...)
Show SMILES CC[NH+]1CC[NH+](CC1)[C@H]1Cc2ccccc2Sc2ccc(Cl)cc12 |wU:8.8,(17.65,-5.9,;19.18,-6.02,;19.85,-7.41,;19.73,-8.94,;21.01,-9.81,;22.39,-9.14,;22.51,-7.61,;21.24,-6.74,;23.06,-10.53,;24.6,-10.53,;25.56,-11.73,;27.09,-11.24,;28.27,-12.32,;27.92,-13.88,;26.38,-14.34,;25.22,-13.23,;23.83,-13.9,;22.45,-13.23,;21.29,-14.34,;19.75,-13.88,;19.39,-12.32,;17.92,-11.86,;20.58,-11.24,;22.1,-11.73,)|
Show InChI InChI=1S/C20H23ClN2S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,2,9-13H2,1H3/p+2/t18-/m0/s1
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n/an/a 3.60E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28357
PNG
(ZINC00347760, 26 | {3-[(10S)-2,9-dithiatricyclo[9....)
Show SMILES C[NH+](C)CCC[C@@H]1Sc2ccccc2Sc2ccccc12
Show InChI InChI=1S/C18H21NS2/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16/h3-6,8-11,16H,7,12-13H2,1-2H3/p+1/t16-/m0/s1
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n/an/a 3.67E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28357
PNG
(ZINC00347760, 26 | {3-[(10S)-2,9-dithiatricyclo[9....)
Show SMILES C[NH+](C)CCC[C@@H]1Sc2ccccc2Sc2ccccc12
Show InChI InChI=1S/C18H21NS2/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16/h3-6,8-11,16H,7,12-13H2,1-2H3/p+1/t16-/m0/s1
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n/an/a 3.73E+4n/an/an/an/an/an/a



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28359
PNG
(1-benzyl-4-[(E)-[(1-cyclohexyl-2,4,6-trioxo-1,3-di...)
Show SMILES C[N+]1(Cc2ccccc2)CCC(CC1)NC=C1C(=O)NC(=O)N(C2CCCCC2)C1=O |w:15.16,(11.28,-8.11,;12.82,-8.11,;12.05,-6.78,;12.82,-5.44,;12.05,-4.11,;12.82,-2.77,;14.36,-2.77,;15.13,-4.11,;14.36,-5.44,;12.82,-9.65,;14.15,-10.42,;15.49,-9.65,;15.49,-8.11,;14.15,-7.34,;16.82,-10.42,;16.82,-11.96,;18.15,-12.73,;19.49,-11.96,;19.49,-10.42,;20.82,-12.73,;20.82,-14.27,;22.15,-15.04,;19.49,-15.04,;19.49,-16.58,;18.15,-17.35,;18.15,-18.89,;19.49,-19.66,;20.82,-18.89,;20.82,-17.35,;18.15,-14.27,;16.82,-15.04,)|
Show InChI InChI=1S/C24H32N4O3/c1-28(17-18-8-4-2-5-9-18)14-12-19(13-15-28)25-16-21-22(29)26-24(31)27(23(21)30)20-10-6-3-7-11-20/h2,4-5,8-9,16,19-20H,3,6-7,10-15,17H2,1H3,(H-,25,26,29,30,31)/p+1
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n/an/a 4.52E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28349
PNG
(N-methyl-N-({[2-(phenylsulfanyl)phenyl]carbamoyl}m...)
Show SMILES C[NH+](CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
Show InChI InChI=1S/C21H26N2OS/c1-23(17-10-4-2-5-11-17)16-21(24)22-19-14-8-9-15-20(19)25-18-12-6-3-7-13-18/h3,6-9,12-15,17H,2,4-5,10-11,16H2,1H3,(H,22,24)/p+1
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n/an/a 4.69E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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n/an/a 5.43E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28349
PNG
(N-methyl-N-({[2-(phenylsulfanyl)phenyl]carbamoyl}m...)
Show SMILES C[NH+](CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
Show InChI InChI=1S/C21H26N2OS/c1-23(17-10-4-2-5-11-17)16-21(24)22-19-14-8-9-15-20(19)25-18-12-6-3-7-13-18/h3,6-9,12-15,17H,2,4-5,10-11,16H2,1H3,(H,22,24)/p+1
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n/an/a 5.63E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28358
PNG
((2R,7S)-18-chloro-3,3-dimethyl-14-thia-3-azatetrac...)
Show SMILES [H][C@@]12CCC[N+](C)(C)[C@@]1([H])c1cc(Cl)ccc1Sc1ccccc21
Show InChI InChI=1S/C19H21ClNS/c1-21(2)11-5-7-15-14-6-3-4-8-17(14)22-18-10-9-13(20)12-16(18)19(15)21/h3-4,6,8-10,12,15,19H,5,7,11H2,1-2H3/q+1/t15-,19+/m0/s1
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n/an/a 5.87E+4n/an/an/an/an/an/a



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28358
PNG
((2R,7S)-18-chloro-3,3-dimethyl-14-thia-3-azatetrac...)
Show SMILES [H][C@@]12CCC[N+](C)(C)[C@@]1([H])c1cc(Cl)ccc1Sc1ccccc21
Show InChI InChI=1S/C19H21ClNS/c1-21(2)11-5-7-15-14-6-3-4-8-17(14)22-18-10-9-13(20)12-16(18)19(15)21/h3-4,6,8-10,12,15,19H,5,7,11H2,1-2H3/q+1/t15-,19+/m0/s1
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n/an/a 7.53E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28345
PNG
(1-[2-(2-chloro-10H-phenothiazin-10-yl)-2-oxoethyl]...)
Show SMILES Clc1ccc2Sc3ccccc3N(C(=O)C[NH+]3CCCCCC3)c2c1
Show InChI InChI=1S/C20H21ClN2OS/c21-15-9-10-19-17(13-15)23(16-7-3-4-8-18(16)25-19)20(24)14-22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2/p+1
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n/an/a 7.87E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28354
PNG
(2-{6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-y...)
Show SMILES CC1CCCCC11NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O
Show InChI InChI=1S/C23H25N3O3S/c1-16-9-7-8-14-23(16)21(28)26(22(29)25-23)15-20(27)24-18-12-5-6-13-19(18)30-17-10-3-2-4-11-17/h2-6,10-13,16H,7-9,14-15H2,1H3,(H,24,27)(H,25,29)
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n/an/a 8.44E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28354
PNG
(2-{6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-y...)
Show SMILES CC1CCCCC11NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O
Show InChI InChI=1S/C23H25N3O3S/c1-16-9-7-8-14-23(16)21(28)26(22(29)25-23)15-20(27)24-18-12-5-6-13-19(18)30-17-10-3-2-4-11-17/h2-6,10-13,16H,7-9,14-15H2,1H3,(H,24,27)(H,25,29)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28359
PNG
(1-benzyl-4-[(E)-[(1-cyclohexyl-2,4,6-trioxo-1,3-di...)
Show SMILES C[N+]1(Cc2ccccc2)CCC(CC1)NC=C1C(=O)NC(=O)N(C2CCCCC2)C1=O |w:15.16,(11.28,-8.11,;12.82,-8.11,;12.05,-6.78,;12.82,-5.44,;12.05,-4.11,;12.82,-2.77,;14.36,-2.77,;15.13,-4.11,;14.36,-5.44,;12.82,-9.65,;14.15,-10.42,;15.49,-9.65,;15.49,-8.11,;14.15,-7.34,;16.82,-10.42,;16.82,-11.96,;18.15,-12.73,;19.49,-11.96,;19.49,-10.42,;20.82,-12.73,;20.82,-14.27,;22.15,-15.04,;19.49,-15.04,;19.49,-16.58,;18.15,-17.35,;18.15,-18.89,;19.49,-19.66,;20.82,-18.89,;20.82,-17.35,;18.15,-14.27,;16.82,-15.04,)|
Show InChI InChI=1S/C24H32N4O3/c1-28(17-18-8-4-2-5-9-18)14-12-19(13-15-28)25-16-21-22(29)26-24(31)27(23(21)30)20-10-6-3-7-11-20/h2,4-5,8-9,16,19-20H,3,6-7,10-15,17H2,1H3,(H-,25,26,29,30,31)/p+1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28355
PNG
((2S)-2-benzenesulfonamido-N-[2-(phenylsulfanyl)phe...)
Show SMILES C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C21H20N2O3S2/c1-16(23-28(25,26)18-12-6-3-7-13-18)21(24)22-19-14-8-9-15-20(19)27-17-10-4-2-5-11-17/h2-16,23H,1H3,(H,22,24)/t16-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28352
PNG
((1S)-1-(naphthalen-2-ylcarbamoyl)pentane-1,5-bis(a...)
Show SMILES [NH3+]CCCC[C@H]([NH3+])C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C16H21N3O/c17-10-4-3-7-15(18)16(20)19-14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15H,3-4,7,10,17-18H2,(H,19,20)/p+2/t15-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28360
PNG
(4-[(4S)-4-[(3-chlorophenyl)carbamoyl]-6-oxo-1,4,5,...)
Show SMILES C[NH+]1CCN(CC1)C1=N[C@@H](CC(=O)N1)C(=O)Nc1cccc(Cl)c1 |t:8|
Show InChI InChI=1S/C16H20ClN5O2/c1-21-5-7-22(8-6-21)16-19-13(10-14(23)20-16)15(24)18-12-4-2-3-11(17)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,18,24)(H,19,20,23)/p+1/t13-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28351
PNG
(2-{2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl}-N-[2...)
Show SMILES O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C23H25N3O3S/c27-20(16-26-21(28)23(25-22(26)29)14-8-1-2-9-15-23)24-18-12-6-7-13-19(18)30-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2,(H,24,27)(H,25,29)
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28348
PNG
((5R,7S)-3-[(3-bromophenyl)methyl]-5,7-dimethyl-1,3...)
Show SMILES C[C@@]12C[NH+]3C[C@@](C)(C1)C[N+](Cc1cccc(Br)c1)(C3)C2 |TLB:7:1:18:5.8.4,6:5:18:1.19.2,THB:2:3:8:1.19.7,2:1:8:3.18.4,0:1:8:3.18.4,0:1:18:5.8.4|
Show InChI InChI=1S/C17H24BrN2/c1-16-8-17(2)10-19(9-16)13-20(11-16,12-17)7-14-4-3-5-15(18)6-14/h3-6H,7-13H2,1-2H3/q+1/p+1/t16-,17+,20?
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28343
PNG
(4-phenyl-1-({[2-(phenylsulfanyl)phenyl]carbamoyl}m...)
Show SMILES O=C(C[NH+]1CCN(CC1)c1ccccc1)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C24H25N3OS/c28-24(19-26-15-17-27(18-16-26)20-9-3-1-4-10-20)25-22-13-7-8-14-23(22)29-21-11-5-2-6-12-21/h1-14H,15-19H2,(H,25,28)/p+1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28350
PNG
(2-[(3aR,7aS)-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-...)
Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=O)N(CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C2=O |c:3|
Show InChI InChI=1S/C22H19ClN2O3S/c23-14-9-11-15(12-10-14)29-19-8-4-3-7-18(19)24-20(26)13-25-21(27)16-5-1-2-6-17(16)22(25)28/h1-4,7-12,16-17H,5-6,13H2,(H,24,26)/t16-,17+
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28348
PNG
((5R,7S)-3-[(3-bromophenyl)methyl]-5,7-dimethyl-1,3...)
Show SMILES C[C@@]12C[NH+]3C[C@@](C)(C1)C[N+](Cc1cccc(Br)c1)(C3)C2 |TLB:7:1:18:5.8.4,6:5:18:1.19.2,THB:2:3:8:1.19.7,2:1:8:3.18.4,0:1:8:3.18.4,0:1:18:5.8.4|
Show InChI InChI=1S/C17H24BrN2/c1-16-8-17(2)10-19(9-16)13-20(11-16,12-17)7-14-4-3-5-15(18)6-14/h3-6H,7-13H2,1-2H3/q+1/p+1/t16-,17+,20?
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28351
PNG
(2-{2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl}-N-[2...)
Show SMILES O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C23H25N3O3S/c27-20(16-26-21(28)23(25-22(26)29)14-8-1-2-9-15-23)24-18-12-6-7-13-19(18)30-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2,(H,24,27)(H,25,29)
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28353
PNG
(1-(4-methylphenyl)-5-oxo-N-[2-(phenylsulfanyl)phen...)
Show SMILES Cc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C24H22N2O2S/c1-17-11-13-19(14-12-17)26-16-18(15-23(26)27)24(28)25-21-9-5-6-10-22(21)29-20-7-3-2-4-8-20/h2-14,18H,15-16H2,1H3,(H,25,28)
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28344
PNG
(4-carbamoyl-1-({[2-(phenylsulfanyl)phenyl]carbamoy...)
Show SMILES NC(=O)C1(CC[NH+](CC(=O)Nc2ccccc2Sc2ccccc2)CC1)[NH+]1CCCCC1 |(16,-3.68,;17.33,-2.91,;16.56,-1.57,;18.66,-3.68,;20,-4.45,;20,-5.99,;18.66,-6.76,;17.89,-8.09,;18.66,-9.42,;20.2,-9.42,;17.89,-10.76,;18.66,-12.09,;20.2,-12.09,;20.97,-13.42,;20.2,-14.76,;18.66,-14.76,;17.89,-13.42,;16.35,-13.42,;15.58,-14.76,;16.35,-16.09,;15.58,-17.43,;14.04,-17.43,;13.27,-16.09,;14.04,-14.76,;17.33,-5.99,;17.33,-4.45,;19.43,-2.34,;19.43,-.8,;20.77,-.03,;22.1,-.8,;22.1,-2.34,;20.77,-3.11,)|
Show InChI InChI=1S/C25H32N4O2S/c26-24(31)25(29-15-7-2-8-16-29)13-17-28(18-14-25)19-23(30)27-21-11-5-6-12-22(21)32-20-9-3-1-4-10-20/h1,3-6,9-12H,2,7-8,13-19H2,(H2,26,31)(H,27,30)/p+2
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28355
PNG
((2S)-2-benzenesulfonamido-N-[2-(phenylsulfanyl)phe...)
Show SMILES C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C21H20N2O3S2/c1-16(23-28(25,26)18-12-6-3-7-13-18)21(24)22-19-14-8-9-15-20(19)27-17-10-4-2-5-11-17/h2-16,23H,1H3,(H,22,24)/t16-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28350
PNG
(2-[(3aR,7aS)-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-...)
Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=O)N(CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C2=O |c:3|
Show InChI InChI=1S/C22H19ClN2O3S/c23-14-9-11-15(12-10-14)29-19-8-4-3-7-18(19)24-20(26)13-25-21(27)16-5-1-2-6-17(16)22(25)28/h1-4,7-12,16-17H,5-6,13H2,(H,24,26)/t16-,17+
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28344
PNG
(4-carbamoyl-1-({[2-(phenylsulfanyl)phenyl]carbamoy...)
Show SMILES NC(=O)C1(CC[NH+](CC(=O)Nc2ccccc2Sc2ccccc2)CC1)[NH+]1CCCCC1 |(16,-3.68,;17.33,-2.91,;16.56,-1.57,;18.66,-3.68,;20,-4.45,;20,-5.99,;18.66,-6.76,;17.89,-8.09,;18.66,-9.42,;20.2,-9.42,;17.89,-10.76,;18.66,-12.09,;20.2,-12.09,;20.97,-13.42,;20.2,-14.76,;18.66,-14.76,;17.89,-13.42,;16.35,-13.42,;15.58,-14.76,;16.35,-16.09,;15.58,-17.43,;14.04,-17.43,;13.27,-16.09,;14.04,-14.76,;17.33,-5.99,;17.33,-4.45,;19.43,-2.34,;19.43,-.8,;20.77,-.03,;22.1,-.8,;22.1,-2.34,;20.77,-3.11,)|
Show InChI InChI=1S/C25H32N4O2S/c26-24(31)25(29-15-7-2-8-16-29)13-17-28(18-14-25)19-23(30)27-21-11-5-6-12-22(21)32-20-9-3-1-4-10-20/h1,3-6,9-12H,2,7-8,13-19H2,(H2,26,31)(H,27,30)/p+2
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28360
PNG
(4-[(4S)-4-[(3-chlorophenyl)carbamoyl]-6-oxo-1,4,5,...)
Show SMILES C[NH+]1CCN(CC1)C1=N[C@@H](CC(=O)N1)C(=O)Nc1cccc(Cl)c1 |t:8|
Show InChI InChI=1S/C16H20ClN5O2/c1-21-5-7-22(8-6-21)16-19-13(10-14(23)20-16)15(24)18-12-4-2-3-11(17)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,18,24)(H,19,20,23)/p+1/t13-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28353
PNG
(1-(4-methylphenyl)-5-oxo-N-[2-(phenylsulfanyl)phen...)
Show SMILES Cc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C24H22N2O2S/c1-17-11-13-19(14-12-17)26-16-18(15-23(26)27)24(28)25-21-9-5-6-10-22(21)29-20-7-3-2-4-8-20/h2-14,18H,15-16H2,1H3,(H,25,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28343
PNG
(4-phenyl-1-({[2-(phenylsulfanyl)phenyl]carbamoyl}m...)
Show SMILES O=C(C[NH+]1CCN(CC1)c1ccccc1)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C24H25N3OS/c28-24(19-26-15-17-27(18-16-26)20-9-3-1-4-10-20)25-22-13-7-8-14-23(22)29-21-11-5-2-6-12-21/h1-14H,15-19H2,(H,25,28)/p+1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma brucei brucei)		BDBM28345
PNG
(1-[2-(2-chloro-10H-phenothiazin-10-yl)-2-oxoethyl]...)
Show SMILES Clc1ccc2Sc3ccccc3N(C(=O)C[NH+]3CCCCCC3)c2c1
Show InChI InChI=1S/C20H21ClN2OS/c21-15-9-10-19-17(13-15)23(16-7-3-4-8-18(16)25-19)20(24)14-22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2/p+1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM28352
PNG
((1S)-1-(naphthalen-2-ylcarbamoyl)pentane-1,5-bis(a...)
Show SMILES [NH3+]CCCC[C@H]([NH3+])C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C16H21N3O/c17-10-4-3-7-15(18)16(20)19-14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15H,3-4,7,10,17-18H2,(H,19,20)/p+2/t15-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...

J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%