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Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'ho' and Initial = 'dk'   
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
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019682
PNG
(CHEMBL3286564)
Show SMILES C(c1ccccc1)c1nc2CCNCCc2c(n1)N1CCOCC1
Show InChI InChI=1S/C19H24N4O/c1-2-4-15(5-3-1)14-18-21-17-7-9-20-8-6-16(17)19(22-18)23-10-12-24-13-11-23/h1-5,20H,6-14H2
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20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019664
PNG
(CHEMBL3286562)
Show SMILES CCNc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C17H22N4/c1-2-19-17-14-8-10-18-11-9-15(14)20-16(21-17)12-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3,(H,19,20,21)
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29n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019691
PNG
(CHEMBL3286565)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)c1ccccc1
Show InChI InChI=1S/C17H22N4/c1-12(13-6-4-3-5-7-13)16-20-15-9-11-19-10-8-14(15)17(18-2)21-16/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)
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30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019663
PNG
(CHEMBL3286561)
Show SMILES CNc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C16H20N4/c1-17-16-13-7-9-18-10-8-14(13)19-15(20-16)11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,17,19,20)
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31n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019662
PNG
(CHEMBL3286560)
Show SMILES COc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C16H19N3O/c1-20-16-13-7-9-17-10-8-14(13)18-15(19-16)11-12-5-3-2-4-6-12/h2-6,17H,7-11H2,1H3
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36n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019691
PNG
(CHEMBL3286565)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)c1ccccc1
Show InChI InChI=1S/C17H22N4/c1-12(13-6-4-3-5-7-13)16-20-15-9-11-19-10-8-14(15)17(18-2)21-16/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)
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38n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019692
PNG
(CHEMBL3286566)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)(C)c1ccccc1
Show InChI InChI=1S/C18H24N4/c1-18(2,13-7-5-4-6-8-13)17-21-15-10-12-20-11-9-14(15)16(19-3)22-17/h4-8,20H,9-12H2,1-3H3,(H,19,21,22)
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50n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019695
PNG
(CHEMBL3286555)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m1/s1
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80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019694
PNG
(CHEMBL3286554)
Show SMILES CNc1nc(nc2CCNCCc12)C1(CC1)c1ccccc1
Show InChI InChI=1S/C18H22N4/c1-19-16-14-7-11-20-12-8-15(14)21-17(22-16)18(9-10-18)13-5-3-2-4-6-13/h2-6,20H,7-12H2,1H3,(H,19,21,22)
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102n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019674
PNG
(CHEMBL3286563)
Show SMILES CN(C)c1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C17H22N4/c1-21(2)17-14-8-10-18-11-9-15(14)19-16(20-17)12-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3
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233n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019661
PNG
(CHEMBL3286559)
Show SMILES Nc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C15H18N4/c16-15-12-6-8-17-9-7-13(12)18-14(19-15)10-11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,16,18,19)
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958n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50301291
PNG
(4-Benzyl-2-methyl-7,8,9,10-tetrahyd ro-6H-1,3,3a,5...)
Show SMILES Cc1nc2c3CCNCCc3nc(Cc3ccccc3)n2n1
Show InChI InChI=1S/C17H19N5/c1-12-19-17-14-7-9-18-10-8-15(14)20-16(22(17)21-12)11-13-5-3-2-4-6-13/h2-6,18H,7-11H2,1H3
PDB

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3.70E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of 5HT3 receptor


Bioorg Med Chem Lett 19: 4999-5003 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.063
BindingDB Entry DOI: 10.7270/Q29C6XHC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50301291
PNG
(4-Benzyl-2-methyl-7,8,9,10-tetrahyd ro-6H-1,3,3a,5...)
Show SMILES Cc1nc2c3CCNCCc3nc(Cc3ccccc3)n2n1
Show InChI InChI=1S/C17H19N5/c1-12-19-17-14-7-9-18-10-8-15(14)20-16(22(17)21-12)11-13-5-3-2-4-6-13/h2-6,18H,7-11H2,1H3
PDB
MMDB

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7.60E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of beta2 adrenergic receptor


Bioorg Med Chem Lett 19: 4999-5003 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.063
BindingDB Entry DOI: 10.7270/Q29C6XHC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50301291
PNG
(4-Benzyl-2-methyl-7,8,9,10-tetrahyd ro-6H-1,3,3a,5...)
Show SMILES Cc1nc2c3CCNCCc3nc(Cc3ccccc3)n2n1
Show InChI InChI=1S/C17H19N5/c1-12-19-17-14-7-9-18-10-8-15(14)20-16(22(17)21-12)11-13-5-3-2-4-6-13/h2-6,18H,7-11H2,1H3
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8.20E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of muscarinic receptor 3


Bioorg Med Chem Lett 19: 4999-5003 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.063
BindingDB Entry DOI: 10.7270/Q29C6XHC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50301291
PNG
(4-Benzyl-2-methyl-7,8,9,10-tetrahyd ro-6H-1,3,3a,5...)
Show SMILES Cc1nc2c3CCNCCc3nc(Cc3ccccc3)n2n1
Show InChI InChI=1S/C17H19N5/c1-12-19-17-14-7-9-18-10-8-15(14)20-16(22(17)21-12)11-13-5-3-2-4-6-13/h2-6,18H,7-11H2,1H3
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>2.20E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of dofrtilide from human ERG channel


Bioorg Med Chem Lett 19: 4999-5003 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.063
BindingDB Entry DOI: 10.7270/Q29C6XHC
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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n/an/a 119n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT6 receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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n/an/a 610n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50081588
PNG
(1-(2,4-Diamino-5,6,7,8-tetrahydro-pteridin-6-yl)-p...)
Show SMILES CC(O)C(O)C1CNc2nc(N)nc(N)c2N1
Show InChI InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)
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n/an/a 1.26E+3n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic beta-2 receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50081588
PNG
(1-(2,4-Diamino-5,6,7,8-tetrahydro-pteridin-6-yl)-p...)
Show SMILES CC(O)C(O)C1CNc2nc(N)nc(N)c2N1
Show InChI InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115131
PNG
(6-(4-Chloro-phenyl)-N*4*-cyclohexylmethyl-5,6,7,8-...)
Show SMILES Nc1nc(NCC2CCCCC2)c2NC(CNc2n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H25ClN6/c20-14-8-6-13(7-9-14)15-11-23-18-16(24-15)17(25-19(21)26-18)22-10-12-4-2-1-3-5-12/h6-9,12,15,24H,1-5,10-11H2,(H4,21,22,23,25,26)
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n/an/a 3.68E+3n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115150
PNG
(2-Amino-6-methylaminomethyl-5,6,7,8-tetrahydro-3H-...)
Show SMILES CNCC1CNc2nc(N)[nH]c(=O)c2N1
Show InChI InChI=1S/C8H14N6O/c1-10-2-4-3-11-6-5(12-4)7(15)14-8(9)13-6/h4,10,12H,2-3H2,1H3,(H4,9,11,13,14,15)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50115150
PNG
(2-Amino-6-methylaminomethyl-5,6,7,8-tetrahydro-3H-...)
Show SMILES CNCC1CNc2nc(N)[nH]c(=O)c2N1
Show InChI InChI=1S/C8H14N6O/c1-10-2-4-3-11-6-5(12-4)7(15)14-8(9)13-6/h4,10,12H,2-3H2,1H3,(H4,9,11,13,14,15)
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n/an/a 4.12E+3n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50081588
PNG
(1-(2,4-Diamino-5,6,7,8-tetrahydro-pteridin-6-yl)-p...)
Show SMILES CC(O)C(O)C1CNc2nc(N)nc(N)c2N1
Show InChI InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)
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n/an/a 5.46E+3n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115168
PNG
(6-(4-Methoxy-phenyl)-N*4*,N*4*-dipropyl-5,6,7,8-te...)
Show SMILES CCCN(CCC)c1nc(N)nc2NCC(Nc12)c1ccc(OC)cc1
Show InChI InChI=1S/C19H28N6O/c1-4-10-25(11-5-2)18-16-17(23-19(20)24-18)21-12-15(22-16)13-6-8-14(26-3)9-7-13/h6-9,15,22H,4-5,10-12H2,1-3H3,(H3,20,21,23,24)
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n/an/a 9.28E+3n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50115155
PNG
(7-Amino-3,3a,4,5-tetrahydro-8H-2-oxa-5,6,8,9b-tetr...)
Show SMILES Nc1nc2NCC3COC(=O)N3c2c(=O)[nH]1
Show InChI InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)
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n/an/a 1.01E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115162
PNG
(6-(4-Chloro-phenyl)-4-piperidin-1-yl-5,6,7,8-tetra...)
Show SMILES Nc1nc2NCC(Nc2c(n1)N1CCCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H21ClN6/c18-12-6-4-11(5-7-12)13-10-20-15-14(21-13)16(23-17(19)22-15)24-8-2-1-3-9-24/h4-7,13,21H,1-3,8-10H2,(H3,19,20,22,23)
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n/an/a 1.06E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50115150
PNG
(2-Amino-6-methylaminomethyl-5,6,7,8-tetrahydro-3H-...)
Show SMILES CNCC1CNc2nc(N)[nH]c(=O)c2N1
Show InChI InChI=1S/C8H14N6O/c1-10-2-4-3-11-6-5(12-4)7(15)14-8(9)13-6/h4,10,12H,2-3H2,1H3,(H4,9,11,13,14,15)
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n/an/a 1.06E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115159
PNG
(6-(4-Chloro-phenyl)-N*4*,N*4*-diethyl-5,6,7,8-tetr...)
Show SMILES CCN(CC)c1nc(N)nc2NCC(Nc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H21ClN6/c1-3-23(4-2)15-13-14(21-16(18)22-15)19-9-12(20-13)10-5-7-11(17)8-6-10/h5-8,12,20H,3-4,9H2,1-2H3,(H3,18,19,21,22)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50115162
PNG
(6-(4-Chloro-phenyl)-4-piperidin-1-yl-5,6,7,8-tetra...)
Show SMILES Nc1nc2NCC(Nc2c(n1)N1CCCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H21ClN6/c18-12-6-4-11(5-7-12)13-10-20-15-14(21-13)16(23-17(19)22-15)24-8-2-1-3-9-24/h4-7,13,21H,1-3,8-10H2,(H3,19,20,22,23)
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n/an/a 1.47E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50170718
PNG
(6-Phenyl-N*4*,N*4*-dipropyl-5,6,7,8-tetrahydro-pte...)
Show SMILES CCCN(CCC)c1nc(N)nc2NCC(Nc12)c1ccccc1
Show InChI InChI=1S/C18H26N6/c1-3-10-24(11-4-2)17-15-16(22-18(19)23-17)20-12-14(21-15)13-8-6-5-7-9-13/h5-9,14,21H,3-4,10-12H2,1-2H3,(H3,19,20,22,23)
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n/an/a 1.57E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115155
PNG
(7-Amino-3,3a,4,5-tetrahydro-8H-2-oxa-5,6,8,9b-tetr...)
Show SMILES Nc1nc2NCC3COC(=O)N3c2c(=O)[nH]1
Show InChI InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)
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n/an/a 2.24E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50115131
PNG
(6-(4-Chloro-phenyl)-N*4*-cyclohexylmethyl-5,6,7,8-...)
Show SMILES Nc1nc(NCC2CCCCC2)c2NC(CNc2n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H25ClN6/c20-14-8-6-13(7-9-14)15-11-23-18-16(24-15)17(25-19(21)26-18)22-10-12-4-2-1-3-5-12/h6-9,12,15,24H,1-5,10-11H2,(H4,21,22,23,25,26)
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n/an/a 3.17E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50170717
PNG
(4-(1-Diazo-2,2,2-trifluoro-ethyl)-benzoic acid 2-a...)
Show SMILES Nc1nc2ncc(COC(=O)c3ccc(cc3)[C-]([N+]#N)C(F)(F)F)nc2c(=O)[nH]1
Show InChI InChI=1S/C16H10F3N7O3/c17-16(18,19)11(26-21)7-1-3-8(4-2-7)14(28)29-6-9-5-22-12-10(23-9)13(27)25-15(20)24-12/h1-5H,6H2,(H3,20,22,24,25,27)
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n/an/a 3.35E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50081585
PNG
(CHEMBL100659 | N*4*,N*4*-Dibenzyl-6-(4-methoxy-phe...)
Show SMILES COc1ccc(cc1)-c1cnc2nc(N)nc(N(Cc3ccccc3)Cc3ccccc3)c2n1
Show InChI InChI=1S/C27H24N6O/c1-34-22-14-12-21(13-15-22)23-16-29-25-24(30-23)26(32-27(28)31-25)33(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-16H,17-18H2,1H3,(H2,28,29,31,32)
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n/an/a 3.47E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50115155
PNG
(7-Amino-3,3a,4,5-tetrahydro-8H-2-oxa-5,6,8,9b-tetr...)
Show SMILES Nc1nc2NCC3COC(=O)N3c2c(=O)[nH]1
Show InChI InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)
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n/an/a 3.74E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50170718
PNG
(6-Phenyl-N*4*,N*4*-dipropyl-5,6,7,8-tetrahydro-pte...)
Show SMILES CCCN(CCC)c1nc(N)nc2NCC(Nc12)c1ccccc1
Show InChI InChI=1S/C18H26N6/c1-3-10-24(11-4-2)17-15-16(22-18(19)23-17)20-12-14(21-15)13-8-6-5-7-9-13/h5-9,14,21H,3-4,10-12H2,1-2H3,(H3,19,20,22,23)
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n/an/a 4.81E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50115168
PNG
(6-(4-Methoxy-phenyl)-N*4*,N*4*-dipropyl-5,6,7,8-te...)
Show SMILES CCCN(CCC)c1nc(N)nc2NCC(Nc12)c1ccc(OC)cc1
Show InChI InChI=1S/C19H28N6O/c1-4-10-25(11-5-2)18-16-17(23-19(20)24-18)21-12-15(22-16)13-6-8-14(26-3)9-7-13/h6-9,15,22H,4-5,10-12H2,1-3H3,(H3,20,21,23,24)
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n/an/a 5.46E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50115159
PNG
(6-(4-Chloro-phenyl)-N*4*,N*4*-diethyl-5,6,7,8-tetr...)
Show SMILES CCN(CC)c1nc(N)nc2NCC(Nc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H21ClN6/c1-3-23(4-2)15-13-14(21-16(18)22-15)19-9-12(20-13)10-5-7-11(17)8-6-10/h5-8,12,20H,3-4,9H2,1-2H3,(H3,18,19,21,22)
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n/an/a 5.67E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50020712
PNG
(10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5...)
Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
Show InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
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n/an/a 6.00E+4n/an/an/an/an/an/a



Southmead Hospital

Curated by ChEMBL


Assay Description
Displacement of [125I]NGF from full length human TrkA expressed in HEKN3S cells cells by gamma counting based radioligand competition assay


J Med Chem 58: 767-77 (2015)


Article DOI: 10.1021/jm501307e
BindingDB Entry DOI: 10.7270/Q25B045H
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115154
PNG
(2-Amino-6-(4-fluoro-phenyl)-3H-pteridin-4-one | CH...)
Show SMILES Nc1nc2ncc(nc2c(=O)[nH]1)-c1ccc(F)cc1
Show InChI InChI=1S/C12H8FN5O/c13-7-3-1-6(2-4-7)8-5-15-10-9(16-8)11(19)18-12(14)17-10/h1-5H,(H3,14,15,17,18,19)
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n/an/a 6.55E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50170721
PNG
(2-Amino-6-naphthalen-1-yl-3H-pteridin-4-one | CHEM...)
Show SMILES Nc1nc2ncc(nc2c(=O)[nH]1)-c1cccc2ccccc12
Show InChI InChI=1S/C16H11N5O/c17-16-20-14-13(15(22)21-16)19-12(8-18-14)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H3,17,18,20,21,22)
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n/an/a 8.51E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
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