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9 similar compounds to monomer 16088

Compile data set for download or QSAR
Wt: 518.7
BDBM16070
Wt: 532.7
BDBM16071
Wt: 546.7
BDBM16072
Wt: 459.6
BDBM16074
Wt: 459.6
BDBM16075
Wt: 474.6
BDBM16076
Wt: 514.7
BDBM16085
Wt: 514.7
BDBM16086
Wt: 514.7
BDBM16087

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 16070,16071,16072,16074,16075,16076,16085,16086,16087   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16070
PNG
((2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C23H42N4O5S2/c1-5-6-9-24-21(30)15(2)12-20(29)18-13-33-10-7-8-11-34-14-19(26-17(4)28)23(32)25-16(3)22(31)27-18/h15-16,18-20,29H,5-14H2,1-4H3,(H,24,30)(H,25,32)(H,26,28)(H,27,31)/t15-,16+,18+,19+,20+/m1/s1
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PubMed
n/an/a>1.00E+4n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16087
PNG
((2R,4S)-4-[(4aR,12R,15S,17aR)-15-methyl-14,17-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@@H]2CCCN[C@@H]2C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20-,21+/m1/s1
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n/an/a 200n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16072
PNG
((2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C25H46N4O5S2/c1-5-6-11-26-23(32)17(2)14-22(31)20-15-35-12-9-7-8-10-13-36-16-21(28-19(4)30)25(34)27-18(3)24(33)29-20/h17-18,20-22,31H,5-16H2,1-4H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/m1/s1
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n/an/a>1.00E+4n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16074
PNG
((2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13Z)-...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C/CSCCC(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C21H37N3O4S2/c1-4-5-9-22-20(27)15(2)13-18(25)17-14-30-11-7-6-10-29-12-8-19(26)23-16(3)21(28)24-17/h6-7,15-18,25H,4-5,8-14H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/b7-6-/t15-,16+,17+,18+/m1/s1
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n/an/a>1.00E+4n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16075
PNG
((2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CSCCC(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C21H37N3O4S2/c1-4-5-9-22-20(27)15(2)13-18(25)17-14-30-11-7-6-10-29-12-8-19(26)23-16(3)21(28)24-17/h6-7,15-18,25H,4-5,8-14H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/b7-6+/t15-,16+,17+,18+/m1/s1
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n/an/a>1.00E+4n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16076
PNG
((2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dio...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CSC[C@H](N)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C21H38N4O4S2/c1-4-5-8-23-19(27)14(2)11-18(26)17-13-31-10-7-6-9-30-12-16(22)21(29)24-15(3)20(28)25-17/h6-7,14-18,26H,4-5,8-13,22H2,1-3H3,(H,23,27)(H,24,29)(H,25,28)/b7-6+/t14-,15+,16+,17+,18+/m1/s1
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n/an/a>1.00E+4n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16085
PNG
((2R,4S)-4-[(8R,11S,13aR,17aS)-11-methyl-10,13-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@@H]2CNCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C24H42N4O4S2/c1-4-5-9-26-22(30)16(2)13-20(29)19-15-33-11-6-7-12-34-21-14-25-10-8-18(21)24(32)27-17(3)23(31)28-19/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16086
PNG
((2R,4S)-4-[(8R,11S,13aS,17aR)-11-methyl-10,13-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CNCC[C@H]2C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C24H42N4O4S2/c1-4-5-9-26-22(30)16(2)13-20(29)19-15-33-11-6-7-12-34-21-14-25-10-8-18(21)24(32)27-17(3)23(31)28-19/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18-,19+,20+,21+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16087
PNG
((2R,4S)-4-[(4aR,12R,15S,17aR)-15-methyl-14,17-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@@H]2CCCN[C@@H]2C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20-,21+/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16070
PNG
((2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C23H42N4O5S2/c1-5-6-9-24-21(30)15(2)12-20(29)18-13-33-10-7-8-11-34-14-19(26-17(4)28)23(32)25-16(3)22(31)27-18/h15-16,18-20,29H,5-14H2,1-4H3,(H,24,30)(H,25,32)(H,26,28)(H,27,31)/t15-,16+,18+,19+,20+/m1/s1
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n/an/a 9.70E+3n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16071
PNG
((2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C24H44N4O5S2/c1-5-6-10-25-22(31)16(2)13-21(30)19-14-34-11-8-7-9-12-35-15-20(27-18(4)29)24(33)26-17(3)23(32)28-19/h16-17,19-21,30H,5-15H2,1-4H3,(H,25,31)(H,26,33)(H,27,29)(H,28,32)/t16-,17+,19+,20+,21+/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16072
PNG
((2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C25H46N4O5S2/c1-5-6-11-26-23(32)17(2)14-22(31)20-15-35-12-9-7-8-10-13-36-16-21(28-19(4)30)25(34)27-18(3)24(33)29-20/h17-18,20-22,31H,5-16H2,1-4H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/m1/s1
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n/an/a 1.25E+3n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16074
PNG
((2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13Z)-...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C/CSCCC(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C21H37N3O4S2/c1-4-5-9-22-20(27)15(2)13-18(25)17-14-30-11-7-6-10-29-12-8-19(26)23-16(3)21(28)24-17/h6-7,15-18,25H,4-5,8-14H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/b7-6-/t15-,16+,17+,18+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16075
PNG
((2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CSCCC(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C21H37N3O4S2/c1-4-5-9-22-20(27)15(2)13-18(25)17-14-30-11-7-6-10-29-12-8-19(26)23-16(3)21(28)24-17/h6-7,15-18,25H,4-5,8-14H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/b7-6+/t15-,16+,17+,18+/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16076
PNG
((2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dio...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CSC[C@H](N)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C21H38N4O4S2/c1-4-5-8-23-19(27)14(2)11-18(26)17-13-31-10-7-6-9-30-12-16(22)21(29)24-15(3)20(28)25-17/h6-7,14-18,26H,4-5,8-13,22H2,1-3H3,(H,23,27)(H,24,29)(H,25,28)/b7-6+/t14-,15+,16+,17+,18+/m1/s1
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n/an/a 150n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16085
PNG
((2R,4S)-4-[(8R,11S,13aR,17aS)-11-methyl-10,13-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@@H]2CNCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C24H42N4O4S2/c1-4-5-9-26-22(30)16(2)13-20(29)19-15-33-11-6-7-12-34-21-14-25-10-8-18(21)24(32)27-17(3)23(31)28-19/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1
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Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16086
PNG
((2R,4S)-4-[(8R,11S,13aS,17aR)-11-methyl-10,13-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CNCC[C@H]2C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C24H42N4O4S2/c1-4-5-9-26-22(30)16(2)13-20(29)19-15-33-11-6-7-12-34-21-14-25-10-8-18(21)24(32)27-17(3)23(31)28-19/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18-,19+,20+,21+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.00E+3n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16071
PNG
((2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
Show InChI InChI=1S/C24H44N4O5S2/c1-5-6-10-25-22(31)16(2)13-21(30)19-14-34-11-8-7-9-12-35-15-20(27-18(4)29)24(33)26-17(3)23(32)28-19/h16-17,19-21,30H,5-15H2,1-4H3,(H,25,31)(H,26,33)(H,27,29)(H,28,32)/t16-,17+,19+,20+,21+/m1/s1
PDB
MMDB

KEGG

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair