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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50017188   
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)
BDBM50178811
PNG
(CHEMBL199020 | N-(3-aminopropyl)-4-tert-butyl-N,N-...)
Show SMILES CC(C)(C)c1ccc(cc1)[N+](C)(C)CCCN
Show InChI InChI=1S/C15H27N2/c1-15(2,3)13-7-9-14(10-8-13)17(4,5)12-6-11-16/h7-10H,6,11-12,16H2,1-5H3/q+1
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150n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178803
PNG
(3,4-dichloro-N-(3-(2-chloro-10H-phenothiazin-10-yl...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H22Cl3N2S/c1-28(2,17-9-10-18(25)19(26)15-17)13-5-12-27-20-6-3-4-7-22(20)29-23-11-8-16(24)14-21(23)27/h3-4,6-11,14-15H,5,12-13H2,1-2H3/q+1
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180n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178803
PNG
(3,4-dichloro-N-(3-(2-chloro-10H-phenothiazin-10-yl...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H22Cl3N2S/c1-28(2,17-9-10-18(25)19(26)15-17)13-5-12-27-20-6-3-4-7-22(20)29-23-11-8-16(24)14-21(23)27/h3-4,6-11,14-15H,5,12-13H2,1-2H3/q+1
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440n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178809
PNG
(4-tert-butyl-N-(3-(2-chloro-10H-phenothiazin-10-yl...)
Show SMILES CC(C)(C)c1ccc(cc1)[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C27H32ClN2S/c1-27(2,3)20-11-14-22(15-12-20)30(4,5)18-8-17-29-23-9-6-7-10-25(23)31-26-16-13-21(28)19-24(26)29/h6-7,9-16,19H,8,17-18H2,1-5H3/q+1
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570n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178807
PNG
(3,4-dichloro-N-(3-(5-chloro-2-(phenylthio)phenylam...)
Show SMILES C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H24Cl3N2S/c1-28(2,18-10-11-20(25)21(26)16-18)14-6-13-27-22-15-17(24)9-12-23(22)29-19-7-4-3-5-8-19/h3-5,7-12,15-16,27H,6,13-14H2,1-2H3/q+1
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1.69E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178802
PNG
(4-tert-butyl-N-(3-(5-chloro-2-(phenylthio)phenylam...)
Show SMILES CC(C)(C)c1ccc(cc1)[N+](C)(C)CCCNc1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C27H34ClN2S/c1-27(2,3)21-12-15-23(16-13-21)30(4,5)19-9-18-29-25-20-22(28)14-17-26(25)31-24-10-7-6-8-11-24/h6-8,10-17,20,29H,9,18-19H2,1-5H3/q+1
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2.67E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178805
PNG
(CHEMBL436292 | N-benzhydryl-3-(5-chloro-2-(phenylt...)
Show SMILES C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H32ClN2S/c1-33(2,30(24-13-6-3-7-14-24)25-15-8-4-9-16-25)22-12-21-32-28-23-26(31)19-20-29(28)34-27-17-10-5-11-18-27/h3-11,13-20,23,30,32H,12,21-22H2,1-2H3/q+1
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5.30E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178802
PNG
(4-tert-butyl-N-(3-(5-chloro-2-(phenylthio)phenylam...)
Show SMILES CC(C)(C)c1ccc(cc1)[N+](C)(C)CCCNc1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C27H34ClN2S/c1-27(2,3)21-12-15-23(16-13-21)30(4,5)19-9-18-29-25-20-22(28)14-17-26(25)31-24-10-7-6-8-11-24/h6-8,10-17,20,29H,9,18-19H2,1-5H3/q+1
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6.50E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178804
PNG
(4-(benzyloxy)-N-(3-(5-chloro-2-(phenylthio)phenyla...)
Show SMILES C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C30H32ClN2OS/c1-33(2,26-15-17-27(18-16-26)34-23-24-10-5-3-6-11-24)21-9-20-32-29-22-25(31)14-19-30(29)35-28-12-7-4-8-13-28/h3-8,10-19,22,32H,9,20-21,23H2,1-2H3/q+1
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6.60E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178810
PNG
(CHEMBL371088 | N-(5-chloro-2-(phenylthio)phenyl)bu...)
Show SMILES CCCC(=O)Nc1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C16H16ClNOS/c1-2-6-16(19)18-14-11-12(17)9-10-15(14)20-13-7-4-3-5-8-13/h3-5,7-11H,2,6H2,1H3,(H,18,19)
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1.13E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178814
PNG
(CHEMBL199067 | N-(3-(5-chloro-2-(phenylthio)phenyl...)
Show SMILES C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H26ClN2S/c1-26(2,20-10-5-3-6-11-20)17-9-16-25-22-18-19(24)14-15-23(22)27-21-12-7-4-8-13-21/h3-8,10-15,18,25H,9,16-17H2,1-2H3/q+1
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1.42E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178808
PNG
(CHEMBL372379 | N-(5-chloro-2-(phenylthio)phenyl)pr...)
Show SMILES CCC(=O)Nc1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C15H14ClNOS/c1-2-15(18)17-13-10-11(16)8-9-14(13)19-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,17,18)
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2.00E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178801
PNG
(CHEMBL198590 | N-(5-chloro-2-(phenylthio)phenyl)be...)
Show SMILES Clc1ccc(Sc2ccccc2)c(NC(=O)c2ccccc2)c1
Show InChI InChI=1S/C19H14ClNOS/c20-15-11-12-18(23-16-9-5-2-6-10-16)17(13-15)21-19(22)14-7-3-1-4-8-14/h1-13H,(H,21,22)
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2.45E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178812
PNG
(CHEMBL197131 | N-(5-chloro-2-(phenylthio)phenyl)-2...)
Show SMILES Clc1ccc(Sc2ccccc2)c(NC(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C20H16ClNOS/c21-16-11-12-19(24-17-9-5-2-6-10-17)18(14-16)22-20(23)13-15-7-3-1-4-8-15/h1-12,14H,13H2,(H,22,23)
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2.46E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178806
PNG
(CHEMBL370195 | N-(5-chloro-2-(phenylthio)phenyl)-4...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C19H13ClN2O3S/c20-14-8-11-18(26-16-4-2-1-3-5-16)17(12-14)21-19(23)13-6-9-15(10-7-13)22(24)25/h1-12H,(H,21,23)
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4.28E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178809
PNG
(4-tert-butyl-N-(3-(2-chloro-10H-phenothiazin-10-yl...)
Show SMILES CC(C)(C)c1ccc(cc1)[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C27H32ClN2S/c1-27(2,3)20-11-14-22(15-12-20)30(4,5)18-8-17-29-23-9-6-7-10-25(23)31-26-16-13-21(28)19-24(26)29/h6-7,9-16,19H,8,17-18H2,1-5H3/q+1
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6.60E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178813
PNG
(2-amino-4-chloro-phenyl phenyl sulfide | CHEMBL197...)
Show SMILES Nc1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C12H10ClNS/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,14H2
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1.50E+5n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178811
PNG
(CHEMBL199020 | N-(3-aminopropyl)-4-tert-butyl-N,N-...)
Show SMILES CC(C)(C)c1ccc(cc1)[N+](C)(C)CCCN
Show InChI InChI=1S/C15H27N2/c1-15(2,3)13-7-9-14(10-8-13)17(4,5)12-6-11-16/h7-10H,6,11-12,16H2,1-5H3/q+1
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n/an/a 600n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity aganist trypanothione reductase from Trypanosoma cruzi using 0.12 mM TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178810
PNG
(CHEMBL371088 | N-(5-chloro-2-(phenylthio)phenyl)bu...)
Show SMILES CCCC(=O)Nc1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C16H16ClNOS/c1-2-6-16(19)18-14-11-12(17)9-10-15(14)20-13-7-4-3-5-8-13/h3-5,7-11H,2,6H2,1H3,(H,18,19)
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n/an/a 3.05E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178808
PNG
(CHEMBL372379 | N-(5-chloro-2-(phenylthio)phenyl)pr...)
Show SMILES CCC(=O)Nc1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C15H14ClNOS/c1-2-15(18)17-13-10-11(16)8-9-14(13)19-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,17,18)
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n/an/a 3.16E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178812
PNG
(CHEMBL197131 | N-(5-chloro-2-(phenylthio)phenyl)-2...)
Show SMILES Clc1ccc(Sc2ccccc2)c(NC(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C20H16ClNOS/c21-16-11-12-19(24-17-9-5-2-6-10-17)18(14-16)22-20(23)13-15-7-3-1-4-8-15/h1-12,14H,13H2,(H,22,23)
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n/an/a 3.68E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178806
PNG
(CHEMBL370195 | N-(5-chloro-2-(phenylthio)phenyl)-4...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C19H13ClN2O3S/c20-14-8-11-18(26-16-4-2-1-3-5-16)17(12-14)21-19(23)13-6-9-15(10-7-13)22(24)25/h1-12H,(H,21,23)
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n/an/a 4.45E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178801
PNG
(CHEMBL198590 | N-(5-chloro-2-(phenylthio)phenyl)be...)
Show SMILES Clc1ccc(Sc2ccccc2)c(NC(=O)c2ccccc2)c1
Show InChI InChI=1S/C19H14ClNOS/c20-15-11-12-18(23-16-9-5-2-6-10-16)17(13-15)21-19(22)14-7-3-1-4-8-14/h1-13H,(H,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.96E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair