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Compile Data Set for Download or QSAR

Found 981 hits with Last Name = 'rao' and Initial = 'n'   
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
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50100980
PNG
(CHEMBL2178617)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O
Show InChI InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
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1.5n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


J Med Chem 52: 6484-8 (2009)


Article DOI: 10.1021/jm9008482
BindingDB Entry DOI: 10.7270/Q2765FC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50100980
PNG
(CHEMBL2178617)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O
Show InChI InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
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2n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50100958
PNG
(CHEMBL3329562)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+
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2.30n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50100893
PNG
(CHEMBL549612)
Show SMILES C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c1cn(nn1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/s2
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5n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50100893
PNG
(CHEMBL549612)
Show SMILES C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c1cn(nn1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/s2
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5n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50426014
PNG
(CHEMBL2315283)
Show SMILES Cn1nc(CC(=O)Nc2ccc3oc4CCCCc4c3c2)c2ccccc2c1=O
Show InChI InChI=1S/C23H21N3O3/c1-26-23(28)17-8-3-2-6-15(17)19(25-26)13-22(27)24-14-10-11-21-18(12-14)16-7-4-5-9-20(16)29-21/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)
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5n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50100980
PNG
(CHEMBL2178617)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O
Show InChI InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
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6n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50100980
PNG
(CHEMBL2178617)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O
Show InChI InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
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8n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50299244
PNG
(CHEMBL591428 | N1-((2S,3S)-4-(cyclopropylamino)-3-...)
Show SMILES C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNC1CC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H35FN4O5S/c1-19(21-8-10-24(31)11-9-21)33-29(37)22-15-23(17-26(16-22)35-41(2,39)40)30(38)34-27(14-20-6-4-3-5-7-20)28(36)18-32-25-12-13-25/h3-11,15-17,19,25,27-28,32,35-36H,12-14,18H2,1-2H3,(H,33,37)(H,34,38)/t19-,27+,28+/m1/s1
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10n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


J Med Chem 52: 6484-8 (2009)


Article DOI: 10.1021/jm9008482
BindingDB Entry DOI: 10.7270/Q2765FC2
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50100958
PNG
(CHEMBL3329562)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+
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12n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50426014
PNG
(CHEMBL2315283)
Show SMILES Cn1nc(CC(=O)Nc2ccc3oc4CCCCc4c3c2)c2ccccc2c1=O
Show InChI InChI=1S/C23H21N3O3/c1-26-23(28)17-8-3-2-6-15(17)19(25-26)13-22(27)24-14-10-11-21-18(12-14)16-7-4-5-9-20(16)29-21/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)
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12n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM81428
PNG
(N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-1,3-ben...)
Show SMILES O=C(Cn1c(nc2ccccc12)-c1ccccn1)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)
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13n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1 |r|
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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13n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM81428
PNG
(N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-1,3-ben...)
Show SMILES O=C(Cn1c(nc2ccccc12)-c1ccccn1)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)
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14n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50100958
PNG
(CHEMBL3329562)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+
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15n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1 |r|
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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17n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358930
PNG
(CHEMBL1923754)
Show SMILES Fc1ccc2nc([nH]c2c1)-c1cccc(c1)-c1cn2ccc(F)cc2n1
Show InChI InChI=1S/C20H12F2N4/c21-14-4-5-16-17(9-14)25-20(24-16)13-3-1-2-12(8-13)18-11-26-7-6-15(22)10-19(26)23-18/h1-11H,(H,24,25)
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17n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1 |r|
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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24n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358929
PNG
(CHEMBL1923753)
Show SMILES COc1ccc2nc([nH]c2c1)-c1cccc(c1)-c1cn2ccccc2n1
Show InChI InChI=1S/C21H16N4O/c1-26-16-8-9-17-18(12-16)24-21(23-17)15-6-4-5-14(11-15)19-13-25-10-3-2-7-20(25)22-19/h2-13H,1H3,(H,23,24)
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25n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50223161
PNG
(1-cyclohexyl-1-isopropyl-3,3-dimethylselenourea | ...)
Show SMILES CC(C)N(C1CCCCC1)C(=[Se])N(C)C
Show InChI InChI=1S/C12H24N2Se/c1-10(2)14(12(15)13(3)4)11-8-6-5-7-9-11/h10-11H,5-9H2,1-4H3
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25n/an/an/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease


Bioorg Med Chem Lett 17: 6387-91 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.085
BindingDB Entry DOI: 10.7270/Q2SJ1KB5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358928
PNG
(CHEMBL1923752)
Show SMILES Fc1ccc2nc([nH]c2c1)-c1cccc(c1)-c1cn2ccccc2n1
Show InChI InChI=1S/C20H13FN4/c21-15-7-8-16-17(11-15)24-20(23-16)14-5-3-4-13(10-14)18-12-25-9-2-1-6-19(25)22-18/h1-12H,(H,23,24)
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34n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50100893
PNG
(CHEMBL549612)
Show SMILES C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c1cn(nn1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/s2
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38n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM81428
PNG
(N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-1,3-ben...)
Show SMILES O=C(Cn1c(nc2ccccc12)-c1ccccn1)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)
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44n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50100958
PNG
(CHEMBL3329562)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+
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48n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50426014
PNG
(CHEMBL2315283)
Show SMILES Cn1nc(CC(=O)Nc2ccc3oc4CCCCc4c3c2)c2ccccc2c1=O
Show InChI InChI=1S/C23H21N3O3/c1-26-23(28)17-8-3-2-6-15(17)19(25-26)13-22(27)24-14-10-11-21-18(12-14)16-7-4-5-9-20(16)29-21/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)
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49n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50100893
PNG
(CHEMBL549612)
Show SMILES C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c1cn(nn1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/s2
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58n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358935
PNG
(CHEMBL1923704)
Show SMILES COc1cccc(c1)-c1c[nH]c(n1)-c1cc(cc(c1)C(=O)N[C@@H](C)c1ccccc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C27H28N4O4S/c1-18(19-9-6-5-7-10-19)29-27(32)22-13-21(14-23(15-22)31(2)36(4,33)34)26-28-17-25(30-26)20-11-8-12-24(16-20)35-3/h5-18H,1-4H3,(H,28,30)(H,29,32)/t18-/m0/s1
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62n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1 |r|
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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64n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50223158
PNG
((S)-1,1-dimethyl-3-(1-(naphthalen-1-yl)ethyl)selen...)
Show SMILES C[C@H](NC(=[Se])N(C)C)c1cccc2ccccc12
Show InChI InChI=1S/C15H18N2Se/c1-11(16-15(18)17(2)3)13-10-6-8-12-7-4-5-9-14(12)13/h4-11H,1-3H3,(H,16,18)/t11-/m0/s1
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94n/an/an/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease


Bioorg Med Chem Lett 17: 6387-91 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.085
BindingDB Entry DOI: 10.7270/Q2SJ1KB5
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50223159
PNG
(3-dodecyl-1,1-dimethylthiourea | CHEMBL251521)
Show SMILES CCCCCCCCCCCCNC(=S)N(C)C
Show InChI InChI=1S/C15H32N2S/c1-4-5-6-7-8-9-10-11-12-13-14-16-15(18)17(2)3/h4-14H2,1-3H3,(H,16,18)
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124n/an/an/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease


Bioorg Med Chem Lett 17: 6387-91 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.085
BindingDB Entry DOI: 10.7270/Q2SJ1KB5
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50223157
PNG
(3-(4-bromobenzyl)-1,1-dimethylselenourea | CHEMBL3...)
Show SMILES CN(C)C(=[Se])NCc1ccc(Br)cc1
Show InChI InChI=1S/C10H13BrN2Se/c1-13(2)10(14)12-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,14)
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135n/an/an/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease


Bioorg Med Chem Lett 17: 6387-91 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.085
BindingDB Entry DOI: 10.7270/Q2SJ1KB5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358936
PNG
(CHEMBL1923705)
Show SMILES C[C@H](NC(=O)c1cc(cc(c1)-c1nc(c[nH]1)-c1cccc(F)c1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H25FN4O3S/c1-17(18-8-5-4-6-9-18)29-26(32)21-12-20(14-23(15-21)31(2)35(3,33)34)25-28-16-24(30-25)19-10-7-11-22(27)13-19/h4-17H,1-3H3,(H,28,30)(H,29,32)/t17-/m0/s1
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180n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50299239
PNG
(CHEMBL572940 | N-(4-Fluorophenyl)-11-oxo-10,11-dih...)
Show SMILES Fc1ccc(NC(=O)c2ccc3c(Nc4ccccc4NC3=O)c2)cc1
Show InChI InChI=1S/C20H14FN3O2/c21-13-6-8-14(9-7-13)22-19(25)12-5-10-15-18(11-12)23-16-3-1-2-4-17(16)24-20(15)26/h1-11,23H,(H,22,25)(H,24,26)
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211n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


J Med Chem 52: 6484-8 (2009)


Article DOI: 10.1021/jm9008482
BindingDB Entry DOI: 10.7270/Q2765FC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50299243
PNG
(3-(6-Fluoro-1H-benzo[d]imidazol-2-yl)-5H-dibenzo[b...)
Show SMILES Fc1ccc2nc(NC(=O)c3ccc4c(Nc5ccccc5NC4=O)c3)[nH]c2c1
Show InChI InChI=1S/C21H14FN5O2/c22-12-6-8-16-18(10-12)26-21(25-16)27-19(28)11-5-7-13-17(9-11)23-14-3-1-2-4-15(14)24-20(13)29/h1-10,23H,(H,24,29)(H2,25,26,27,28)
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244n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


J Med Chem 52: 6484-8 (2009)


Article DOI: 10.1021/jm9008482
BindingDB Entry DOI: 10.7270/Q2765FC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358942
PNG
(CHEMBL1923750)
Show SMILES COc1ccc2nc([nH]c2c1)-c1cccc(c1)-c1nc2ccccn2c1NC(C)(C)C
Show InChI InChI=1S/C25H25N5O/c1-25(2,3)29-24-22(28-21-10-5-6-13-30(21)24)16-8-7-9-17(14-16)23-26-19-12-11-18(31-4)15-20(19)27-23/h5-15,29H,1-4H3,(H,26,27)
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253n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50223160
PNG
(3-(4-bromophenyl)-1,1-dimethylthiourea | CHEMBL249...)
Show SMILES CN(C)C(=S)Nc1ccc(Br)cc1
Show InChI InChI=1S/C9H11BrN2S/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
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255n/an/an/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease


Bioorg Med Chem Lett 17: 6387-91 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.085
BindingDB Entry DOI: 10.7270/Q2SJ1KB5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50299241
PNG
(3-(5-(4-Fluorophenyl)-1H-imidazol-2-yl)-5H dibenzo...)
Show SMILES Fc1ccc(cc1)-c1c[nH]c(NC(=O)c2ccc3c(Nc4ccccc4NC3=O)c2)n1
Show InChI InChI=1S/C23H16FN5O2/c24-15-8-5-13(6-9-15)20-12-25-23(28-20)29-21(30)14-7-10-16-19(11-14)26-17-3-1-2-4-18(17)27-22(16)31/h1-12,26H,(H,27,31)(H2,25,28,29,30)
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293n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


J Med Chem 52: 6484-8 (2009)


Article DOI: 10.1021/jm9008482
BindingDB Entry DOI: 10.7270/Q2765FC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50299238
PNG
(CHEMBL578437 | Methyl 11-Oxo-N-(pyridin-4-yl)-10,1...)
Show SMILES O=C(Nc1ccncc1)c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C19H14N4O2/c24-18(21-13-7-9-20-10-8-13)12-5-6-14-17(11-12)22-15-3-1-2-4-16(15)23-19(14)25/h1-11,22H,(H,23,25)(H,20,21,24)
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295n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


J Med Chem 52: 6484-8 (2009)


Article DOI: 10.1021/jm9008482
BindingDB Entry DOI: 10.7270/Q2765FC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358941
PNG
(CHEMBL1923749)
Show SMILES CC(C)(C)Nc1c(nc2ccccn12)-c1cccc(c1)-c1nc2ccc(F)cc2[nH]1
Show InChI InChI=1S/C24H22FN5/c1-24(2,3)29-23-21(28-20-9-4-5-12-30(20)23)15-7-6-8-16(13-15)22-26-18-11-10-17(25)14-19(18)27-22/h4-14,29H,1-3H3,(H,26,27)
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301n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358934
PNG
(CHEMBL1923703)
Show SMILES C[C@H](NC(=O)c1cc(cc(c1)-c1nc(c[nH]1)-c1ccccc1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H26N4O3S/c1-18(19-10-6-4-7-11-19)28-26(31)22-14-21(15-23(16-22)30(2)34(3,32)33)25-27-17-24(29-25)20-12-8-5-9-13-20/h4-18H,1-3H3,(H,27,29)(H,28,31)/t18-/m0/s1
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304n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50299242
PNG
(3-(3H-Imidazo[4,5-c]pyridin-2-yl)-5H-dibenzo[b,e][...)
Show SMILES O=C(Nc1nc2ccncc2[nH]1)c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H14N6O2/c27-18(26-20-24-15-7-8-21-10-17(15)25-20)11-5-6-12-16(9-11)22-13-3-1-2-4-14(13)23-19(12)28/h1-10,22H,(H,23,28)(H2,24,25,26,27)
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309n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


J Med Chem 52: 6484-8 (2009)


Article DOI: 10.1021/jm9008482
BindingDB Entry DOI: 10.7270/Q2765FC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50299240
PNG
(3-(5-(Pyridin-4-yl)-1H-imidazol-2-yl)-5H dibenzo[b...)
Show SMILES O=C(Nc1nc(c[nH]1)-c1ccncc1)c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C22H16N6O2/c29-20(28-22-24-12-19(27-22)13-7-9-23-10-8-13)14-5-6-15-18(11-14)25-16-3-1-2-4-17(16)26-21(15)30/h1-12,25H,(H,26,30)(H2,24,27,28,29)
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348n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


J Med Chem 52: 6484-8 (2009)


Article DOI: 10.1021/jm9008482
BindingDB Entry DOI: 10.7270/Q2765FC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358940
PNG
(CHEMBL1923709)
Show SMILES CC(C)(C)Nc1c(nc2ccccn12)-c1cccc(c1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C24H23N5/c1-24(2,3)28-23-21(27-20-13-6-7-14-29(20)23)16-9-8-10-17(15-16)22-25-18-11-4-5-12-19(18)26-22/h4-15,28H,1-3H3,(H,25,26)
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495n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50426014
PNG
(CHEMBL2315283)
Show SMILES Cn1nc(CC(=O)Nc2ccc3oc4CCCCc4c3c2)c2ccccc2c1=O
Show InChI InChI=1S/C23H21N3O3/c1-26-23(28)17-8-3-2-6-15(17)19(25-26)13-22(27)24-14-10-11-21-18(12-14)16-7-4-5-9-20(16)29-21/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)
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500n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358932
PNG
(CHEMBL1923701)
Show SMILES COc1ccc2nc([nH]c2c1)-c1cc(cc(c1)C(=O)N[C@@H](C)c1ccccc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C25H26N4O4S/c1-16(17-8-6-5-7-9-17)26-25(30)19-12-18(13-20(14-19)29(2)34(4,31)32)24-27-22-11-10-21(33-3)15-23(22)28-24/h5-16H,1-4H3,(H,26,30)(H,27,28)/t16-/m0/s1
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525n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358933
PNG
(CHEMBL1923702)
Show SMILES C[C@H](NC(=O)c1cc(cc(c1)-c1nc2ccc(F)cc2[nH]1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H23FN4O3S/c1-15(16-7-5-4-6-8-16)26-24(30)18-11-17(12-20(13-18)29(2)33(3,31)32)23-27-21-10-9-19(25)14-22(21)28-23/h4-15H,1-3H3,(H,26,30)(H,27,28)/t15-/m0/s1
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758n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM81428
PNG
(N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-1,3-ben...)
Show SMILES O=C(Cn1c(nc2ccccc12)-c1ccccn1)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)
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820n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358927
PNG
(CHEMBL1923751)
Show SMILES c1c(nc2ccccn12)-c1cccc(c1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C20H14N4/c1-2-9-17-16(8-1)22-20(23-17)15-7-5-6-14(12-15)18-13-24-11-4-3-10-19(24)21-18/h1-13H,(H,22,23)
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926n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50358931
PNG
(CHEMBL1923700)
Show SMILES C[C@H](NC(=O)c1cc(cc(c1)-c1nc2ccccc2[nH]1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H24N4O3S/c1-16(17-9-5-4-6-10-17)25-24(29)19-13-18(14-20(15-19)28(2)32(3,30)31)23-26-21-11-7-8-12-22(21)27-23/h4-16H,1-3H3,(H,25,29)(H,26,27)/t16-/m0/s1
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1.04E+3n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis menton equation


J Med Chem 54: 8373-85 (2011)

Checked by Author
Article DOI: 10.1021/jm201181f
BindingDB Entry DOI: 10.7270/Q279453T
More data for this
Ligand-Target Pair
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