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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 2423   
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
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20323
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(1R)-1-(3-fluoro...)
Show SMILES C[C@@H](NC(=S)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C21H28FN3O2S2/c1-14(16-8-11-19(18(22)12-16)25-29(5,26)27)24-20(28)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,25H,13H2,1-5H3,(H2,23,24,28)/t14-/m1/s1
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PubMed
39.2 -44.0n/an/a 37n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20317
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(1R)-1-(4-methan...)
Show SMILES C[C@@H](NC(=S)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)cc1 |r|
Show InChI InChI=1S/C21H29N3O2S2/c1-15(17-8-12-19(13-9-17)24-28(5,25)26)23-20(27)22-14-16-6-10-18(11-7-16)21(2,3)4/h6-13,15,24H,14H2,1-5H3,(H2,22,23,27)/t15-/m1/s1
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PubMed
41 -43.9n/an/a 4.5n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20330
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(4-methanesulfon...)
Show SMILES COc1cc(CNC(=S)NCc2ccc(cc2)C(C)(C)C)ccc1NS(C)(=O)=O
Show InChI InChI=1S/C21H29N3O3S2/c1-21(2,3)17-9-6-15(7-10-17)13-22-20(28)23-14-16-8-11-18(19(12-16)27-4)24-29(5,25)26/h6-12,24H,13-14H2,1-5H3,(H2,22,23,28)
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PubMed
51 -43.3n/an/an/an/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20321
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(3-fluoro-4-meth...)
Show SMILES CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
Show InChI InChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)
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PubMed
53.5 -43.2n/an/a 9.20n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20322
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-me...)
Show SMILES CC(NC(=S)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C21H28FN3O2S2/c1-14(16-8-11-19(18(22)12-16)25-29(5,26)27)24-20(28)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,25H,13H2,1-5H3,(H2,23,24,28)
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PubMed
54 -43.2n/an/a 9.20n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20316
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[1-(4-methanesulf...)
Show SMILES CC(NC(=S)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C21H29N3O2S2/c1-15(17-8-12-19(13-9-17)24-28(5,25)26)23-20(27)22-14-16-6-10-18(11-7-16)21(2,3)4/h6-13,15,24H,14H2,1-5H3,(H2,22,23,27)
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PubMed
59.3 -42.9n/an/a 14.7n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20315
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(4-methanesulfon...)
Show SMILES CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
Show InChI InChI=1S/C20H27N3O2S2/c1-20(2,3)17-9-5-15(6-10-17)13-21-19(26)22-14-16-7-11-18(12-8-16)23-27(4,24)25/h5-12,23H,13-14H2,1-4H3,(H2,21,22,26)
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PubMed
63 -42.8n/an/a 54n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20331
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[1-(4-methanesulf...)
Show SMILES COc1cc(ccc1NS(C)(=O)=O)C(C)NC(=S)NCc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H31N3O3S2/c1-15(17-9-12-19(20(13-17)28-5)25-30(6,26)27)24-21(29)23-14-16-7-10-18(11-8-16)22(2,3)4/h7-13,15,25H,14H2,1-6H3,(H2,23,24,29)
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PubMed
67 -42.6n/an/a 28.6n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20328
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(3-fluoro-4-meth...)
Show SMILES CC(C)(C)c1ccc(CNC(=S)NC(c2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
Show InChI InChI=1S/C26H30FN3O2S2/c1-26(2,3)21-13-10-18(11-14-21)17-28-25(33)29-24(19-8-6-5-7-9-19)20-12-15-23(22(27)16-20)30-34(4,31)32/h5-16,24,30H,17H2,1-4H3,(H2,28,29,33)
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PubMed
100 -41.6n/an/a 860n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20320
PNG
(1-[(4-tert-butylphenyl)methyl]-3-[1-(4-methanesulf...)
Show SMILES CC(C)(C)c1ccc(CNC(=S)NC2(CC2)c2ccc(NS(C)(=O)=O)cc2)cc1
Show InChI InChI=1S/C22H29N3O2S2/c1-21(2,3)17-7-5-16(6-8-17)15-23-20(28)24-22(13-14-22)18-9-11-19(12-10-18)25-29(4,26)27/h5-12,25H,13-15H2,1-4H3,(H2,23,24,28)
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PubMed
171 -40.2n/an/a 60n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20325
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-me...)
Show SMILES CCC(NC(=S)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C22H30FN3O2S2/c1-6-19(16-9-12-20(18(23)13-16)26-30(5,27)28)25-21(29)24-14-15-7-10-17(11-8-15)22(2,3)4/h7-13,19,26H,6,14H2,1-5H3,(H2,24,25,29)
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PubMed
230 -39.4n/an/a 54n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20326
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-me...)
Show SMILES CC(C)C(NC(=S)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H32FN3O2S2/c1-15(2)21(17-9-12-20(19(24)13-17)27-31(6,28)29)26-22(30)25-14-16-7-10-18(11-8-16)23(3,4)5/h7-13,15,21,27H,14H2,1-6H3,(H2,25,26,30)
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PubMed
339 -38.4n/an/a 223n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20333
PNG
(1-[(4-tert-butylphenyl)methyl]-3-[1-(4-methanesulf...)
Show SMILES COc1cc(ccc1NS(C)(=O)=O)C1(CC1)NC(=S)NCc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C23H31N3O3S2/c1-22(2,3)17-8-6-16(7-9-17)15-24-21(30)25-23(12-13-23)18-10-11-19(20(14-18)29-4)26-31(5,27)28/h6-11,14,26H,12-13,15H2,1-5H3,(H2,24,25,30)
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PubMed
370 -38.2n/an/a 243n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20284
PNG
(CHEMBL391997 | CPZ | Capsazepine | N-[2-(4-chlorop...)
Show SMILES Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
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Article
PubMed
1.30E+3 -34.9n/an/a 520n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20327
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-me...)
Show SMILES CC(C)(C)c1ccc(CNC(=S)NC(Cc2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
Show InChI InChI=1S/C27H32FN3O2S2/c1-27(2,3)22-13-10-20(11-14-22)18-29-26(34)30-25(16-19-8-6-5-7-9-19)21-12-15-24(23(28)17-21)31-35(4,32)33/h5-15,17,25,31H,16,18H2,1-4H3,(H2,29,30,34)
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PubMed
1.74E+3 -34.2n/an/a 700n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20324
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(1S)-1-(3-fluoro...)
Show SMILES C[C@H](NC(=S)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C21H28FN3O2S2/c1-14(16-8-11-19(18(22)12-16)25-29(5,26)27)24-20(28)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,25H,13H2,1-5H3,(H2,23,24,28)/t14-/m0/s1
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PubMed
2.14E+3 -33.7n/an/a 2.67E+3n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20332
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[2-(4-methanesulf...)
Show SMILES COc1cc(ccc1NS(C)(=O)=O)C(C)(C)NC(=S)NCc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C23H33N3O3S2/c1-22(2,3)17-10-8-16(9-11-17)15-24-21(30)25-23(4,5)18-12-13-19(20(14-18)29-6)26-31(7,27)28/h8-14,26H,15H2,1-7H3,(H2,24,25,30)
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PubMed
2.89E+3 -32.9n/an/a 663n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20318
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(1S)-1-(4-methan...)
Show SMILES C[C@H](NC(=S)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)cc1 |r|
Show InChI InChI=1S/C21H29N3O2S2/c1-15(17-8-12-19(13-9-17)24-28(5,25)26)23-20(27)22-14-16-6-10-18(11-7-16)21(2,3)4/h6-13,15,24H,14H2,1-5H3,(H2,22,23,27)/t15-/m0/s1
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PubMed
3.95E+3 -32.1n/an/an/an/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20329
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[2-(3-fluoro-4-me...)
Show SMILES CC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
Show InChI InChI=1S/C22H30FN3O2S2/c1-21(2,3)16-9-7-15(8-10-16)14-24-20(29)25-22(4,5)17-11-12-19(18(23)13-17)26-30(6,27)28/h7-13,26H,14H2,1-6H3,(H2,24,25,29)
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Article
PubMed
7.70E+3 -30.4n/an/a 980n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM20319
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[2-(4-methanesulf...)
Show SMILES CC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)cc2)cc1
Show InChI InChI=1S/C22H31N3O2S2/c1-21(2,3)17-9-7-16(8-10-17)15-23-20(28)24-22(4,5)18-11-13-19(14-12-18)25-29(6,26)27/h7-14,25H,15H2,1-6H3,(H2,23,24,28)
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UniChem

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Article
PubMed
n/an/an/an/a 1.80E+3n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


Bioorg Med Chem 15: 6043-53 (2007)


Article DOI: 10.1016/j.bmc.2007.06.041
BindingDB Entry DOI: 10.7270/Q2X928KS
More data for this
Ligand-Target Pair