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Compile Data Set for Download or QSAR

Found 78 hits with Last Name = 'baker' and Initial = 'b'   
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
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.400n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from muscarinic acetylcholine M5 receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50027065
PNG
((5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)e...)
Show SMILES CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O |r,c:4|
Show InChI InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
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6n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboximidotryptamine from 5-HT1D receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50027065
PNG
((5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)e...)
Show SMILES CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O |r,c:4|
Show InChI InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
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14n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT5A receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
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22n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Dihydrodipicolinate reductase (DHPR)


(Escherichia coli)
BDBM59098
PNG
(Bi-ligand, 1)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC([O-])=O)C2=O)cc1O
Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/p-1/b9-4-
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26n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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27n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT7 receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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27n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
D-lactate dehydrogenase


(Escherichia coli)
BDBM59099
PNG
(Bi-ligand, 2)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CCCCC(=O)NCc3ccc(Cl)c(Cl)c3)C2=O)cc1O
Show InChI InChI=1S/C22H20Cl2N2O4S2/c23-15-6-4-14(9-16(15)24)12-25-20(29)3-1-2-8-26-21(30)19(32-22(26)31)11-13-5-7-17(27)18(28)10-13/h4-7,9-11,27-28H,1-3,8,12H2,(H,25,29)/b19-11-
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42n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50353902
PNG
(CHEMBL1829959)
Show SMILES COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H12N4O/c1-18-11-4-2-3-10-12(11)8(7-16-10)9-5-6-15-13(14)17-9/h2-7,16H,1H3,(H2,14,15,17)
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88n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT2B receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Dihydrodipicolinate reductase (DHPR)


(Escherichia coli)
BDBM59101
PNG
(Bi-ligand, 4)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)NCCSc3cc(nc(c3)C([O-])=O)C([O-])=O)C2=O)cc1O
Show InChI InChI=1S/C21H17N3O8S3/c25-14-2-1-10(5-15(14)26)6-16-18(28)24(21(33)35-16)9-17(27)22-3-4-34-11-7-12(19(29)30)23-13(8-11)20(31)32/h1-2,5-8,25-26H,3-4,9H2,(H,22,27)(H,29,30)(H,31,32)/p-2/b16-6-
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100n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50004923
PNG
((+/-)-SKF-38393 | 1-Phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES Oc1cc2CCNCC(c3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
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124n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH233930 from dopamine D5 receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM10838
PNG
(3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol | Meridian...)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H10N4O/c13-12-14-5-4-8(16-12)7-6-15-9-2-1-3-10(17)11(7)9/h1-6,15,17H,(H2,13,14,16)
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150n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT2B receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM59100
PNG
(Bi-ligand, 3)
Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4ccc(O)c(O)c4)C3=O)cc2)cc1
Show InChI InChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-
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202n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
D-lactate dehydrogenase


(Escherichia coli)
BDBM59101
PNG
(Bi-ligand, 4)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)NCCSc3cc(nc(c3)C([O-])=O)C([O-])=O)C2=O)cc1O
Show InChI InChI=1S/C21H17N3O8S3/c25-14-2-1-10(5-15(14)26)6-16-18(28)24(21(33)35-16)9-17(27)22-3-4-34-11-7-12(19(29)30)23-13(8-11)20(31)32/h1-2,5-8,25-26H,3-4,9H2,(H,22,27)(H,29,30)(H,31,32)/p-2/b16-6-
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620n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM10838
PNG
(3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol | Meridian...)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H10N4O/c13-12-14-5-4-8(16-12)7-6-15-9-2-1-3-10(17)11(7)9/h1-6,15,17H,(H2,13,14,16)
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684n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-HT1A receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50353902
PNG
(CHEMBL1829959)
Show SMILES COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H12N4O/c1-18-11-4-2-3-10-12(11)8(7-16-10)9-5-6-15-13(14)17-9/h2-7,16H,1H3,(H2,14,15,17)
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1.35E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-HT1A receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50353902
PNG
(CHEMBL1829959)
Show SMILES COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H12N4O/c1-18-11-4-2-3-10-12(11)8(7-16-10)9-5-6-15-13(14)17-9/h2-7,16H,1H3,(H2,14,15,17)
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1.53E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT5A receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50353902
PNG
(CHEMBL1829959)
Show SMILES COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H12N4O/c1-18-11-4-2-3-10-12(11)8(7-16-10)9-5-6-15-13(14)17-9/h2-7,16H,1H3,(H2,14,15,17)
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1.99E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT7 receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM10838
PNG
(3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol | Meridian...)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H10N4O/c13-12-14-5-4-8(16-12)7-6-15-9-2-1-3-10(17)11(7)9/h1-6,15,17H,(H2,13,14,16)
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2.35E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50353903
PNG
(CHEMBL1829961)
Show SMILES Nc1nc(Cl)ncc1-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H9ClN4O/c13-12-16-5-7(11(14)17-12)6-4-15-8-2-1-3-9(18)10(6)8/h1-5,15,18H,(H2,14,16,17)
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7.04E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from muscarinic acetylcholine M5 receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM59101
PNG
(Bi-ligand, 4)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)NCCSc3cc(nc(c3)C([O-])=O)C([O-])=O)C2=O)cc1O
Show InChI InChI=1S/C21H17N3O8S3/c25-14-2-1-10(5-15(14)26)6-16-18(28)24(21(33)35-16)9-17(27)22-3-4-34-11-7-12(19(29)30)23-13(8-11)20(31)32/h1-2,5-8,25-26H,3-4,9H2,(H,22,27)(H,29,30)(H,31,32)/p-2/b16-6-
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7.90E+3n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM10838
PNG
(3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol | Meridian...)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H10N4O/c13-12-14-5-4-8(16-12)7-6-15-9-2-1-3-10(17)11(7)9/h1-6,15,17H,(H2,13,14,16)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboximidotryptamine from 5-HT1D receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50353902
PNG
(CHEMBL1829959)
Show SMILES COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H12N4O/c1-18-11-4-2-3-10-12(11)8(7-16-10)9-5-6-15-13(14)17-9/h2-7,16H,1H3,(H2,14,15,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboximidotryptamine from 5-HT1D receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM59099
PNG
(Bi-ligand, 2)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CCCCC(=O)NCc3ccc(Cl)c(Cl)c3)C2=O)cc1O
Show InChI InChI=1S/C22H20Cl2N2O4S2/c23-15-6-4-14(9-16(15)24)12-25-20(29)3-1-2-8-26-21(30)19(32-22(26)31)11-13-5-7-17(27)18(28)10-13/h4-7,9-11,27-28H,1-3,8,12H2,(H,25,29)/b19-11-
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1.00E+4n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50353903
PNG
(CHEMBL1829961)
Show SMILES Nc1nc(Cl)ncc1-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H9ClN4O/c13-12-16-5-7(11(14)17-12)6-4-15-8-2-1-3-9(18)10(6)8/h1-5,15,18H,(H2,14,16,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH233930 from dopamine D5 receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50353902
PNG
(CHEMBL1829959)
Show SMILES COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H12N4O/c1-18-11-4-2-3-10-12(11)8(7-16-10)9-5-6-15-13(14)17-9/h2-7,16H,1H3,(H2,14,15,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM10838
PNG
(3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol | Meridian...)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H10N4O/c13-12-14-5-4-8(16-12)7-6-15-9-2-1-3-10(17)11(7)9/h1-6,15,17H,(H2,13,14,16)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from muscarinic acetylcholine M5 receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50353901
PNG
(CHEMBL1829958)
Show SMILES Nc1nc(Br)ncc1-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H9BrN4O/c13-12-16-5-7(11(14)17-12)6-4-15-8-2-1-3-9(18)10(6)8/h1-5,15,18H,(H2,14,16,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH233930 from dopamine D5 receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM10838
PNG
(3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol | Meridian...)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H10N4O/c13-12-14-5-4-8(16-12)7-6-15-9-2-1-3-10(17)11(7)9/h1-6,15,17H,(H2,13,14,16)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH233930 from dopamine D5 receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50353902
PNG
(CHEMBL1829959)
Show SMILES COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H12N4O/c1-18-11-4-2-3-10-12(11)8(7-16-10)9-5-6-15-13(14)17-9/h2-7,16H,1H3,(H2,14,15,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH233930 from dopamine D5 receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50353901
PNG
(CHEMBL1829958)
Show SMILES Nc1nc(Br)ncc1-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H9BrN4O/c13-12-16-5-7(11(14)17-12)6-4-15-8-2-1-3-9(18)10(6)8/h1-5,15,18H,(H2,14,16,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboximidotryptamine from 5-HT1D receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM10838
PNG
(3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol | Meridian...)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H10N4O/c13-12-14-5-4-8(16-12)7-6-15-9-2-1-3-10(17)11(7)9/h1-6,15,17H,(H2,13,14,16)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
D-lactate dehydrogenase


(Escherichia coli)
BDBM59100
PNG
(Bi-ligand, 3)
Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4ccc(O)c(O)c4)C3=O)cc2)cc1
Show InChI InChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-
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1.20E+4n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
Dihydrodipicolinate reductase (DHPR)


(Escherichia coli)
BDBM59100
PNG
(Bi-ligand, 3)
Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4ccc(O)c(O)c4)C3=O)cc2)cc1
Show InChI InChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-
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>2.50E+4n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM59098
PNG
(Bi-ligand, 1)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC([O-])=O)C2=O)cc1O
Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/p-1/b9-4-
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>5.00E+4n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
Dihydrodipicolinate reductase (DHPR)


(Escherichia coli)
BDBM59099
PNG
(Bi-ligand, 2)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CCCCC(=O)NCc3ccc(Cl)c(Cl)c3)C2=O)cc1O
Show InChI InChI=1S/C22H20Cl2N2O4S2/c23-15-6-4-14(9-16(15)24)12-25-20(29)3-1-2-8-26-21(30)19(32-22(26)31)11-13-5-7-17(27)18(28)10-13/h4-7,9-11,27-28H,1-3,8,12H2,(H,25,29)/b19-11-
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>5.00E+4n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
D-lactate dehydrogenase


(Escherichia coli)
BDBM59098
PNG
(Bi-ligand, 1)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC([O-])=O)C2=O)cc1O
Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/p-1/b9-4-
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5.50E+4n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase B activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50105417
PNG
(CHEMBL1089 | Nardil | PHENELZINE | Phenethyl-hydra...)
Show SMILES NNCCc1ccccc1
Show InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
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n/an/a 30n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase A activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50105417
PNG
(CHEMBL1089 | Nardil | PHENELZINE | Phenethyl-hydra...)
Show SMILES NNCCc1ccccc1
Show InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
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n/an/a 76n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase B activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50105418
PNG
(CHEMBL90144 | N-Phenethyl-N-prop-2-ynyl-hydrazine)
Show SMILES NN(CCc1ccccc1)CC#C
Show InChI InChI=1S/C11H14N2/c1-2-9-13(12)10-8-11-6-4-3-5-7-11/h1,3-7H,8-10,12H2
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n/an/a 77n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase B activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50105423
PNG
(CHEMBL90721 | N-Benzyl-N-prop-2-ynyl-hydrazine)
Show SMILES NN(CC#C)Cc1ccccc1
Show InChI InChI=1S/C10H12N2/c1-2-8-12(11)9-10-6-4-3-5-7-10/h1,3-7H,8-9,11H2
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n/an/a 121n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase B activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50105421
PNG
(CHEMBL89976 | N-Benzyl-N'-prop-2-ynyl-hydrazine)
Show SMILES C#CCNNCc1ccccc1
Show InChI InChI=1S/C10H12N2/c1-2-8-11-12-9-10-6-4-3-5-7-10/h1,3-7,11-12H,8-9H2
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n/an/a 362n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase A activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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n/an/a 516n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase A activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50105422
PNG
(CHEMBL328446 | N-Phenyl-N-prop-2-ynyl-hydrazine)
Show SMILES NN(CC#C)c1ccccc1
Show InChI InChI=1S/C9H10N2/c1-2-8-11(10)9-6-4-3-5-7-9/h1,3-7H,8,10H2
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n/an/a 1.01E+3n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase B activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50105416
PNG
(CHEMBL328551 | N-((E)-3-Phenyl-allyl)-N-prop-2-yny...)
Show SMILES NN(C\C=C\c1ccccc1)CC#C
Show InChI InChI=1S/C12H14N2/c1-2-10-14(13)11-6-9-12-7-4-3-5-8-12/h1,3-9H,10-11,13H2/b9-6+
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n/an/a 1.17E+3n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase A activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM10838
PNG
(3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol | Meridian...)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C12H10N4O/c13-12-14-5-4-8(16-12)7-6-15-9-2-1-3-10(17)11(7)9/h1-6,15,17H,(H2,13,14,16)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem 19: 5756-62 (2011)


Article DOI: 10.1016/j.bmc.2011.08.033
BindingDB Entry DOI: 10.7270/Q25X29BF
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50105423
PNG
(CHEMBL90721 | N-Benzyl-N-prop-2-ynyl-hydrazine)
Show SMILES NN(CC#C)Cc1ccccc1
Show InChI InChI=1S/C10H12N2/c1-2-8-12(11)9-10-6-4-3-5-7-10/h1,3-7H,8-9,11H2
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n/an/a 1.56E+3n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase A activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50105420
PNG
(CHEMBL90653 | N-Phenethyl-N'-prop-2-ynyl-hydrazine)
Show SMILES C#CCNNCCc1ccccc1
Show InChI InChI=1S/C11H14N2/c1-2-9-12-13-10-8-11-6-4-3-5-7-11/h1,3-7,12-13H,8-10H2
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n/an/a 1.85E+3n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase A activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50105418
PNG
(CHEMBL90144 | N-Phenethyl-N-prop-2-ynyl-hydrazine)
Show SMILES NN(CCc1ccccc1)CC#C
Show InChI InChI=1S/C11H14N2/c1-2-9-13(12)10-8-11-6-4-3-5-7-11/h1,3-7H,8-10,12H2
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n/an/a 2.04E+3n/an/an/an/an/an/a



CV Technologies Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit Monoamine oxidase A activity in rat whole brain in vitro


Bioorg Med Chem Lett 11: 2715-7 (2001)


BindingDB Entry DOI: 10.7270/Q2Z60NC5
More data for this
Ligand-Target Pair
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