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Compile Data Set for Download or QSAR

Found 1580 hits with Last Name = 'li' and Initial = 'cs'   
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
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50366944
PNG
(Azovan Blue | Azovan sodium | EVANS BLUE)
Show SMILES Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1
Show InChI InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4
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40n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported.


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113317
PNG
(Bis[4-Amino-5-hydroxy-6-(2-methoxy-phenylazo)-naph...)
Show SMILES COc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)c(OC)c1
Show InChI InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
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190n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported.


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50089912
PNG
((2S)-2-amino-4-methylidenepentanedioic acid | 4-me...)
Show SMILES N[C@@H](CC(=C)C(O)=O)C(O)=O
Show InChI InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported.


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113314
PNG
(6-Biphenyl-4-yl-quinoline-2,4-dicarboxylic acid | ...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H15NO4/c25-22(26)19-13-21(23(27)28)24-20-11-10-17(12-18(19)20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H,25,26)(H,27,28)
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4.10E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Estimated inhibitory conc. against Vesicular glutamate transporter (VGLUT), using Cheng-Prushoff equation


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113320
PNG
(6-(2-Biphenyl-4-yl-vinyl)-quinoline-2,4-dicarboxyl...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(cc3)-c3ccccc3)ccc2n1
Show InChI InChI=1S/C25H17NO4/c27-24(28)21-15-23(25(29)30)26-22-13-10-17(14-20(21)22)7-6-16-8-11-19(12-9-16)18-4-2-1-3-5-18/h1-15H,(H,27,28)(H,29,30)/b7-6+
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6.40E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Estimated inhibitory conc. against Vesicular glutamate transporter (VGLUT), using Cheng-Prushoff equation


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113314
PNG
(6-Biphenyl-4-yl-quinoline-2,4-dicarboxylic acid | ...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H15NO4/c25-22(26)19-13-21(23(27)28)24-20-11-10-17(12-18(19)20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H,25,26)(H,27,28)
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9.50E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibitory conc. against Vesicular glutamate transporter (VGLUT), derived from Lineweaver-Burke analysis


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113318
PNG
(6-Styryl-quinoline-2,4-dicarboxylic acid | CHEMBL7...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccccc3)ccc2n1
Show InChI InChI=1S/C19H13NO4/c21-18(22)15-11-17(19(23)24)20-16-9-8-13(10-14(15)16)7-6-12-4-2-1-3-5-12/h1-11H,(H,21,22)(H,23,24)/b7-6+
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1.29E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibitory conc. against Vesicular glutamate transporter (VGLUT), derived from Lineweaver-Burke analysis


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113321
PNG
(6-Phenethyl-quinoline-2,4-dicarboxylic acid | CHEM...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(CCc3ccccc3)ccc2n1
Show InChI InChI=1S/C19H15NO4/c21-18(22)15-11-17(19(23)24)20-16-9-8-13(10-14(15)16)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,21,22)(H,23,24)
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1.43E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Estimated inhibitory conc. against Vesicular glutamate transporter (VGLUT), using Cheng-Prushoff equation


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113318
PNG
(6-Styryl-quinoline-2,4-dicarboxylic acid | CHEMBL7...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccccc3)ccc2n1
Show InChI InChI=1S/C19H13NO4/c21-18(22)15-11-17(19(23)24)20-16-9-8-13(10-14(15)16)7-6-12-4-2-1-3-5-12/h1-11H,(H,21,22)(H,23,24)/b7-6+
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1.67E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Estimated inhibitory conc. against Vesicular glutamate transporter (VGLUT), using Cheng-Prushoff equation


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113323
PNG
(6-Phenethyloxy-quinoline-2,4-dicarboxylic acid | C...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(OCCc3ccccc3)ccc2n1
Show InChI InChI=1S/C19H15NO5/c21-18(22)15-11-17(19(23)24)20-16-7-6-13(10-14(15)16)25-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,21,22)(H,23,24)
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1.89E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Estimated inhibitory conc. against Vesicular glutamate transporter (VGLUT), using Cheng-Prushoff equation


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113313
PNG
(4,8-Dihydroxy-quinoline-2-carboxylic acid anion | ...)
Show SMILES OC(=O)c1cc(O)c2cccc(O)c2n1
Show InChI InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
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1.90E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported.


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Renal sodium-dependent phosphate transport protein 1


(Rattus norvegicus)
BDBM50081123
PNG
(6-Benzyloxy-quinoline-2,4-dicarboxylic acid | CHEM...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(OCc3ccccc3)ccc2n1
Show InChI InChI=1S/C18H13NO5/c20-17(21)14-9-16(18(22)23)19-15-7-6-12(8-13(14)15)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21)(H,22,23)
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2.04E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity against glutamate vesicular transport (GVT)


Bioorg Med Chem Lett 9: 2607-12 (1999)


Article DOI: 10.1016/s0960-894x(99)00444-8
BindingDB Entry DOI: 10.7270/Q2Z60N8T
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50081123
PNG
(6-Benzyloxy-quinoline-2,4-dicarboxylic acid | CHEM...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(OCc3ccccc3)ccc2n1
Show InChI InChI=1S/C18H13NO5/c20-17(21)14-9-16(18(22)23)19-15-7-6-12(8-13(14)15)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21)(H,22,23)
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2.04E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibitory conc. against Vesicular glutamate transporter (VGLUT), derived from Lineweaver-Burke analysis


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113319
PNG
(8-Hydroxy-quinoline-2,4-dicarboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cccc(O)c2n1
Show InChI InChI=1S/C11H7NO5/c13-8-3-1-2-5-6(10(14)15)4-7(11(16)17)12-9(5)8/h1-4,13H,(H,14,15)(H,16,17)
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2.86E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Estimated inhibitory conc. against Vesicular glutamate transporter (VGLUT), using Cheng-Prushoff equation


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50113322
PNG
(6-Phenylazo-quinoline-2,4-dicarboxylic acid | CHEM...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(ccc2n1)\N=N\c1ccccc1
Show InChI InChI=1S/C17H11N3O4/c21-16(22)13-9-15(17(23)24)18-14-7-6-11(8-12(13)14)20-19-10-4-2-1-3-5-10/h1-9H,(H,21,22)(H,23,24)/b20-19+
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2.88E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Compound was evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported,.using Cheng-Prushoff eq...


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50081123
PNG
(6-Benzyloxy-quinoline-2,4-dicarboxylic acid | CHEM...)
Show SMILES OC(=O)c1cc(C(O)=O)c2cc(OCc3ccccc3)ccc2n1
Show InChI InChI=1S/C18H13NO5/c20-17(21)14-9-16(18(22)23)19-15-7-6-12(8-13(14)15)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21)(H,22,23)
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3.68E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Estimated inhibitory conc. against Vesicular glutamate transporter (VGLUT), using Cheng-Prushoff equation


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50005001
PNG
(7-Chloro-4-hydroxy-quinoline-2-carboxylic acid | 7...)
Show SMILES OC(=O)c1cc(O)c2ccc(Cl)cc2n1
Show InChI InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)
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5.90E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported.


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM50060136
PNG
((1R,3S)-1-Amino-cyclopentane-1,3-dicarboxylic acid...)
Show SMILES N[C@@]1(CC[C@@H](C1)C(O)=O)C(O)=O
Show InChI InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m0/s1
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7.00E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported.


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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1.30E+6n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Vesicular glutamate transporter (VGLUT)


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19518
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)N1CCNCC1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C26H32F3N5O/c1-18(2)17-23(25(35)32-12-11-30)33-24(26(27,28)29)21-5-3-19(4-6-21)20-7-9-22(10-8-20)34-15-13-31-14-16-34/h3-10,18,23-24,31,33H,12-17H2,1-2H3,(H,32,35)/t23-,24-/m0/s1
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n/an/a<0.00500n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19530
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F
Show InChI InChI=1S/C23H26F3N3O2/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(31-3)11-9-17/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50041969
PNG
(3-{2-Butyl-4-oxo-3-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C31H34N8O2/c1-5-6-11-28-33-27-17-16-23(32-31(41)38(4)20(2)3)18-26(27)30(40)39(28)19-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29-34-36-37-35-29/h7-10,12-18,20H,5-6,11,19H2,1-4H3,(H,32,41)(H,34,35,36,37)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-Ang II without BSA


J Med Chem 36: 3207-10 (1993)


Article DOI: 10.1021/jm00073a024
BindingDB Entry DOI: 10.7270/Q2QR4W6P
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50041969
PNG
(3-{2-Butyl-4-oxo-3-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C31H34N8O2/c1-5-6-11-28-33-27-17-16-23(32-31(41)38(4)20(2)3)18-26(27)30(40)39(28)19-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29-34-36-37-35-29/h7-10,12-18,20H,5-6,11,19H2,1-4H3,(H,32,41)(H,34,35,36,37)
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TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta


Bioorg Med Chem Lett 3: 1299-1304 (1993)


Article DOI: 10.1016/S0960-894X(00)80335-2
BindingDB Entry DOI: 10.7270/Q29P31KG
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19524
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccccc1F)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C22H23F4N3O/c1-14(2)13-19(21(30)28-12-11-27)29-20(22(24,25)26)16-9-7-15(8-10-16)17-5-3-4-6-18(17)23/h3-10,14,19-20,29H,12-13H2,1-2H3,(H,28,30)/t19-,20-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19523
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccccc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C22H24F3N3O/c1-15(2)14-19(21(29)27-13-12-26)28-20(22(23,24)25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20,28H,13-14H2,1-2H3,(H,27,29)/t19-,20-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19489
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233032
PNG
((S)-4,4-difluoro-2-[(S)-2,2,2-trifluoro-1-(4'-meth...)
Show SMILES CC(F)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C28H30F5N3O3S/c1-26(29,30)15-23(25(37)36-27(16-34,20-9-10-20)21-11-12-21)35-24(28(31,32)33)19-5-3-17(4-6-19)18-7-13-22(14-8-18)40(2,38)39/h3-8,13-14,20-21,23-24,35H,9-12,15H2,1-2H3,(H,36,37)/t23-,24-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 21: 920-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.070
BindingDB Entry DOI: 10.7270/Q2Z89CQF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19489
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 21: 920-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.070
BindingDB Entry DOI: 10.7270/Q2Z89CQF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19489
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306304
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C(C)(C)O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C27H31F4N3O2/c1-24(2,28)15-21(23(35)34-26(16-32)13-14-26)33-22(27(29,30)31)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(3,4)36/h5-12,21-22,33,36H,13-15H2,1-4H3,(H,34,35)/t21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306306
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C1(O)CC1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C27H29F4N3O2/c1-24(2,28)15-21(23(35)34-25(16-32)11-12-25)33-22(27(29,30)31)19-5-3-17(4-6-19)18-7-9-20(10-8-18)26(36)13-14-26/h3-10,21-22,33,36H,11-15H2,1-2H3,(H,34,35)/t21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306307
PNG
((S)-2-((S)-1-(4'-((S)-1-amino-1-oxopropan-2-yl)bip...)
Show SMILES C[C@H](C(N)=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(C)(C)F)C(=O)NC1(CC1)C#N)C(F)(F)F
Show InChI InChI=1S/C27H30F4N4O2/c1-16(23(33)36)17-4-6-18(7-5-17)19-8-10-20(11-9-19)22(27(29,30)31)34-21(14-25(2,3)28)24(37)35-26(15-32)12-13-26/h4-11,16,21-22,34H,12-14H2,1-3H3,(H2,33,36)(H,35,37)/t16-,21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306309
PNG
(1-(4'-((S)-1-((S)-1-(1-cyanocyclopropylamino)-4-fl...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(N)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C28H30F4N4O2/c1-25(2,29)15-21(23(37)36-26(16-33)11-12-26)35-22(28(30,31)32)19-5-3-17(4-6-19)18-7-9-20(10-8-18)27(13-14-27)24(34)38/h3-10,21-22,35H,11-15H2,1-2H3,(H2,34,38)(H,36,37)/t21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19532
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CSc1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F
Show InChI InChI=1S/C23H26F3N3OS/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(31-3)11-9-17/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19489
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19533
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C22H25F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,12-13H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19538
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccsc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C20H22F3N3OS/c1-13(2)11-17(19(27)25-9-8-24)26-18(20(21,22)23)15-5-3-14(4-6-15)16-7-10-28-12-16/h3-7,10,12-13,17-18,26H,9,11H2,1-2H3,(H,25,27)/t17-,18-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19489
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19515
PNG
((2R)-N-(1-cyanocyclopropyl)-3-[(3,4-dichlorobenzen...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC1(CC1)C#N)C(F)(F)F
Show InChI InChI=1S/C21H17Cl2F4N3O3S/c22-15-6-5-14(9-16(15)23)34(32,33)10-17(19(31)30-20(11-28)7-8-20)29-18(21(25,26)27)12-1-3-13(24)4-2-12/h1-6,9,17-18,29H,7-8,10H2,(H,30,31)/t17-,18-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19544
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)-c1ccncc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C27H27F3N4O/c1-18(2)17-24(26(35)33-16-13-31)34-25(27(28,29)30)23-9-7-20(8-10-23)19-3-5-21(6-4-19)22-11-14-32-15-12-22/h3-12,14-15,18,24-25,34H,16-17H2,1-2H3,(H,33,35)/t24-,25-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19511
PNG
((2R)-3-[(3-bromobenzene)sulfonyl]-N-(1-cyanocyclop...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1cccc(Br)c1)C(=O)NC1(CC1)C#N)c1ccccc1
Show InChI InChI=1S/C21H19BrF3N3O3S/c22-15-7-4-8-16(11-15)32(30,31)12-17(19(29)28-20(13-26)9-10-20)27-18(21(23,24)25)14-5-2-1-3-6-14/h1-8,11,17-18,27H,9-10,12H2,(H,28,29)/t17-,18-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19514
PNG
((2R)-N-(1-cyanocyclopropyl)-3-[(3,4-dichlorobenzen...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC1(CC1)C#N)c1ccccc1
Show InChI InChI=1S/C21H18Cl2F3N3O3S/c22-15-7-6-14(10-16(15)23)33(31,32)11-17(19(30)29-20(12-27)8-9-20)28-18(21(24,25)26)13-4-2-1-3-5-13/h1-7,10,17-18,28H,8-9,11H2,(H,29,30)/t17-,18-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19510
PNG
((2R)-3-[(4-bromobenzene)sulfonyl]-N-(1-cyanocyclop...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)NC1(CC1)C#N)c1ccccc1
Show InChI InChI=1S/C21H19BrF3N3O3S/c22-15-6-8-16(9-7-15)32(30,31)12-17(19(29)28-20(13-26)10-11-20)27-18(21(23,24)25)14-4-2-1-3-5-14/h1-9,17-18,27H,10-12H2,(H,28,29)/t17-,18-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19491
PNG
((2S)-N-(1-cyanocyclopropyl)-4-methyl-2-{[(1S)-2,2,...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C25H28F3N3O3S/c1-16(2)14-21(23(32)31-24(15-29)12-13-24)30-22(25(26,27)28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)35(3,33)34/h4-11,16,21-22,30H,12-14H2,1-3H3,(H,31,32)/t21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233039
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C29H34F3N3O3S/c1-18(2)16-25(27(36)35-28(17-33,22-10-11-22)23-12-13-23)34-26(29(30,31)32)21-6-4-19(5-7-21)20-8-14-24(15-9-20)39(3,37)38/h4-9,14-15,18,22-23,25-26,34H,10-13,16H2,1-3H3,(H,35,36)/t25-,26-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233036
PNG
((2S,4S)-5,5,5-trifluoro-4-methyl-2-[(S)-2,2,2-trif...)
Show SMILES C[C@@H](C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C29H31F6N3O3S/c1-17(28(30,31)32)15-24(26(39)38-27(16-36,21-9-10-21)22-11-12-22)37-25(29(33,34)35)20-5-3-18(4-6-20)19-7-13-23(14-8-19)42(2,40)41/h3-8,13-14,17,21-22,24-25,37H,9-12,15H2,1-2H3,(H,38,39)/t17-,24-,25-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
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