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4 similar compounds to monomer 50024303

Compile data set for download or QSAR
Wt: 388.5
BDBM50024304
Wt: 402.5
BDBM50320446
Wt: 472.5
BDBM50024318
Wt: 402.5
BDBM50024312

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50024304,50320446,50024318,50024312   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50024318
PNG
(CHEMBL2112976)
Show SMILES COc1cc2NC[C@H]3[C@H](CN4CCN(Cc5ccc6ccccc6c5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C28H32N4O3/c1-33-25-14-22-24(15-26(25)34-2)29-16-23-27(35-30-28(22)23)18-32-11-9-31(10-12-32)17-19-7-8-20-5-3-4-6-21(20)13-19/h3-8,13-15,23,27,29H,9-12,16-18H2,1-2H3/t23-,27-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50024312
PNG
(CHEMBL2112970)
Show SMILES CN1C[C@H]2[C@H](CN3CCN(C\C=C\c4ccccc4)CC3)ON=C2c2ccccc12
Show InChI InChI=1S/C25H30N4O/c1-27-18-22-24(30-26-25(22)21-11-5-6-12-23(21)27)19-29-16-14-28(15-17-29)13-7-10-20-8-3-2-4-9-20/h2-12,22,24H,13-19H2,1H3/b10-7+/t22-,24-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Alpha-2A adrenergic receptor


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50320446
PNG
(CHEMBL1085510 | [N-methyl]5-methyl-3-[4-(3-phenyla...)
Show SMILES CN1CC2[C@H](CN3CCN(C\C=C\c4ccccc4)CC3)ON=C2c2ccccc12
Show InChI InChI=1S/C25H30N4O/c1-27-18-22-24(30-26-25(22)21-11-5-6-12-23(21)27)19-29-16-14-28(15-17-29)13-7-10-20-8-3-2-4-9-20/h2-12,22,24H,13-19H2,1H3/b10-7+/t22?,24-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rauwolscine from adrenergic alpha2A receptor


Bioorg Med Chem Lett 20: 3654-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.099
BindingDB Entry DOI: 10.7270/Q2474B1C
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50320446
PNG
(CHEMBL1085510 | [N-methyl]5-methyl-3-[4-(3-phenyla...)
Show SMILES CN1CC2[C@H](CN3CCN(C\C=C\c4ccccc4)CC3)ON=C2c2ccccc12
Show InChI InChI=1S/C25H30N4O/c1-27-18-22-24(30-26-25(22)21-11-5-6-12-23(21)27)19-29-16-14-28(15-17-29)13-7-10-20-8-3-2-4-9-20/h2-12,22,24H,13-19H2,1H3/b10-7+/t22?,24-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rauwolscine from adrenergic alpha2C receptor


Bioorg Med Chem Lett 20: 3654-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.099
BindingDB Entry DOI: 10.7270/Q2474B1C
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50024312
PNG
(CHEMBL2112970)
Show SMILES CN1C[C@H]2[C@H](CN3CCN(C\C=C\c4ccccc4)CC3)ON=C2c2ccccc12
Show InChI InChI=1S/C25H30N4O/c1-27-18-22-24(30-26-25(22)21-11-5-6-12-23(21)27)19-29-16-14-28(15-17-29)13-7-10-20-8-3-2-4-9-20/h2-12,22,24H,13-19H2,1H3/b10-7+/t22-,24-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for alpha-2C adrenergic receptor


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50024318
PNG
(CHEMBL2112976)
Show SMILES COc1cc2NC[C@H]3[C@H](CN4CCN(Cc5ccc6ccccc6c5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C28H32N4O3/c1-33-25-14-22-24(15-26(25)34-2)29-16-23-27(35-30-28(22)23)18-32-11-9-31(10-12-32)17-19-7-8-20-5-3-4-6-21(20)13-19/h3-8,13-15,23,27,29H,9-12,16-18H2,1-2H3/t23-,27-/m0/s1
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12n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for alpha-2C adrenergic receptor


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50024304
PNG
(CHEMBL2112981)
Show SMILES C(\C=C\c1ccccc1)N1CCN(C[C@@H]2ON=C3[C@H]2CNc2ccccc32)CC1
Show InChI InChI=1S/C24H28N4O/c1-2-7-19(8-3-1)9-6-12-27-13-15-28(16-14-27)18-23-21-17-25-22-11-5-4-10-20(22)24(21)26-29-23/h1-11,21,23,25H,12-18H2/b9-6+/t21-,23-/m0/s1
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15n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for alpha-2C adrenergic receptor


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50320446
PNG
(CHEMBL1085510 | [N-methyl]5-methyl-3-[4-(3-phenyla...)
Show SMILES CN1CC2[C@H](CN3CCN(C\C=C\c4ccccc4)CC3)ON=C2c2ccccc12
Show InChI InChI=1S/C25H30N4O/c1-27-18-22-24(30-26-25(22)21-11-5-6-12-23(21)27)19-29-16-14-28(15-17-29)13-7-10-20-8-3-2-4-9-20/h2-12,22,24H,13-19H2,1H3/b10-7+/t22?,24-/m0/s1
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16n/an/an/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HTT receptor


Bioorg Med Chem Lett 20: 3654-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.099
BindingDB Entry DOI: 10.7270/Q2474B1C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50024312
PNG
(CHEMBL2112970)
Show SMILES CN1C[C@H]2[C@H](CN3CCN(C\C=C\c4ccccc4)CC3)ON=C2c2ccccc12
Show InChI InChI=1S/C25H30N4O/c1-27-18-22-24(30-26-25(22)21-11-5-6-12-23(21)27)19-29-16-14-28(15-17-29)13-7-10-20-8-3-2-4-9-20/h2-12,22,24H,13-19H2,1H3/b10-7+/t22-,24-/m0/s1
PDB

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16n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50024304
PNG
(CHEMBL2112981)
Show SMILES C(\C=C\c1ccccc1)N1CCN(C[C@@H]2ON=C3[C@H]2CNc2ccccc32)CC1
Show InChI InChI=1S/C24H28N4O/c1-2-7-19(8-3-1)9-6-12-27-13-15-28(16-14-27)18-23-21-17-25-22-11-5-4-10-20(22)24(21)26-29-23/h1-11,21,23,25H,12-18H2/b9-6+/t21-,23-/m0/s1
UniProtKB/SwissProt

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20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for alpha-2A adrenergic receptor


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50024318
PNG
(CHEMBL2112976)
Show SMILES COc1cc2NC[C@H]3[C@H](CN4CCN(Cc5ccc6ccccc6c5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C28H32N4O3/c1-33-25-14-22-24(15-26(25)34-2)29-16-23-27(35-30-28(22)23)18-32-11-9-31(10-12-32)17-19-7-8-20-5-3-4-6-21(20)13-19/h3-8,13-15,23,27,29H,9-12,16-18H2,1-2H3/t23-,27-/m0/s1
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74n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for alpha-2A adrenergic receptor


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50024304
PNG
(CHEMBL2112981)
Show SMILES C(\C=C\c1ccccc1)N1CCN(C[C@@H]2ON=C3[C@H]2CNc2ccccc32)CC1
Show InChI InChI=1S/C24H28N4O/c1-2-7-19(8-3-1)9-6-12-27-13-15-28(16-14-27)18-23-21-17-25-22-11-5-4-10-20(22)24(21)26-29-23/h1-11,21,23,25H,12-18H2/b9-6+/t21-,23-/m0/s1
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84n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair