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3 similar compounds to monomer 50017519

Compile data set for download or QSAR
Wt: 339.4
BDBM50047146
Wt: 339.4
BDBM50061687
Wt: 338.4
BDBM50070199

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50047146,50061687,50070199   
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
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50047146
PNG
(CHEMBL25013 | N-(5,7-Dimethyl-4,6,6a,7,8,9,10,10a-...)
Show SMILES CN1C[C@H](CC2[C@H]1Cc1c(C)[nH]c3cccc2c13)NC(=O)C(C)(C)C
Show InChI InChI=1S/C21H29N3O/c1-12-15-10-18-16(14-7-6-8-17(22-12)19(14)15)9-13(11-24(18)5)23-20(25)21(2,3)4/h6-8,13,16,18,22H,9-11H2,1-5H3,(H,23,25)/t13-,16?,18+/m0/s1
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0.740n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand


J Med Chem 36: 1301-15 (1993)


Article DOI: 10.1021/jm00062a001
BindingDB Entry DOI: 10.7270/Q2TD9Z06
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50061687
PNG
(CHEMBL336390 | N-((6aR,9S,10aR)-5,7-Dimethyl-4,6,6...)
Show SMILES CN1C[C@H](C[C@H]2[C@H]1Cc1c(C)[nH]c3cccc2c13)NC(=O)C(C)(C)C
Show InChI InChI=1S/C21H29N3O/c1-12-15-10-18-16(14-7-6-8-17(22-12)19(14)15)9-13(11-24(18)5)23-20(25)21(2,3)4/h6-8,13,16,18,22H,9-11H2,1-5H3,(H,23,25)/t13-,16+,18+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 h...


J Med Chem 40: 4235-56 (1998)


Article DOI: 10.1021/jm9703653
BindingDB Entry DOI: 10.7270/Q2KP82TD
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50061687
PNG
(CHEMBL336390 | N-((6aR,9S,10aR)-5,7-Dimethyl-4,6,6...)
Show SMILES CN1C[C@H](C[C@H]2[C@H]1Cc1c(C)[nH]c3cccc2c13)NC(=O)C(C)(C)C
Show InChI InChI=1S/C21H29N3O/c1-12-15-10-18-16(14-7-6-8-17(22-12)19(14)15)9-13(11-24(18)5)23-20(25)21(2,3)4/h6-8,13,16,18,22H,9-11H2,1-5H3,(H,23,25)/t13-,16+,18+/m0/s1
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1n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity stat...


J Med Chem 40: 4235-56 (1998)


Article DOI: 10.1021/jm9703653
BindingDB Entry DOI: 10.7270/Q2KP82TD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50047146
PNG
(CHEMBL25013 | N-(5,7-Dimethyl-4,6,6a,7,8,9,10,10a-...)
Show SMILES CN1C[C@H](CC2[C@H]1Cc1c(C)[nH]c3cccc2c13)NC(=O)C(C)(C)C
Show InChI InChI=1S/C21H29N3O/c1-12-15-10-18-16(14-7-6-8-17(22-12)19(14)15)9-13(11-24(18)5)23-20(25)21(2,3)4/h6-8,13,16,18,22H,9-11H2,1-5H3,(H,23,25)/t13-,16?,18+/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand


J Med Chem 36: 1301-15 (1993)


Article DOI: 10.1021/jm00062a001
BindingDB Entry DOI: 10.7270/Q2TD9Z06
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50047146
PNG
(CHEMBL25013 | N-(5,7-Dimethyl-4,6,6a,7,8,9,10,10a-...)
Show SMILES CN1C[C@H](CC2[C@H]1Cc1c(C)[nH]c3cccc2c13)NC(=O)C(C)(C)C
Show InChI InChI=1S/C21H29N3O/c1-12-15-10-18-16(14-7-6-8-17(22-12)19(14)15)9-13(11-24(18)5)23-20(25)21(2,3)4/h6-8,13,16,18,22H,9-11H2,1-5H3,(H,23,25)/t13-,16?,18+/m0/s1
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19n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand


J Med Chem 36: 1301-15 (1993)


Article DOI: 10.1021/jm00062a001
BindingDB Entry DOI: 10.7270/Q2TD9Z06
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50070199
PNG
(1-((6aR,9R,10aR)-7-Methyl-4,6,6a,7,8,9,10,10a-octa...)
Show SMILES CN1C[C@H](Cn2cc(O)[nH]c2=O)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13
Show InChI InChI=1S/C19H22N4O2/c1-22-8-11(9-23-10-17(24)21-19(23)25)5-14-13-3-2-4-15-18(13)12(7-20-15)6-16(14)22/h2-4,7,10-11,14,16,20,24H,5-6,8-9H2,1H3,(H,21,25)/t11-,14-,16-/m1/s1
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n/an/a 270n/an/an/an/an/an/a



Pharmacia & Upjohn S.p.A.-CNS Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat pre frontal cortex


Bioorg Med Chem Lett 8: 1117-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00166-8
BindingDB Entry DOI: 10.7270/Q2M61JF3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50070199
PNG
(1-((6aR,9R,10aR)-7-Methyl-4,6,6a,7,8,9,10,10a-octa...)
Show SMILES CN1C[C@H](Cn2cc(O)[nH]c2=O)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13
Show InChI InChI=1S/C19H22N4O2/c1-22-8-11(9-23-10-17(24)21-19(23)25)5-14-13-3-2-4-15-18(13)12(7-20-15)6-16(14)22/h2-4,7,10-11,14,16,20,24H,5-6,8-9H2,1H3,(H,21,25)/t11-,14-,16-/m1/s1
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n/an/a 730n/an/an/an/an/an/a



Pharmacia & Upjohn S.p.A.-CNS Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus


Bioorg Med Chem Lett 8: 1117-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00166-8
BindingDB Entry DOI: 10.7270/Q2M61JF3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50070199
PNG
(1-((6aR,9R,10aR)-7-Methyl-4,6,6a,7,8,9,10,10a-octa...)
Show SMILES CN1C[C@H](Cn2cc(O)[nH]c2=O)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13
Show InChI InChI=1S/C19H22N4O2/c1-22-8-11(9-23-10-17(24)21-19(23)25)5-14-13-3-2-4-15-18(13)12(7-20-15)6-16(14)22/h2-4,7,10-11,14,16,20,24H,5-6,8-9H2,1H3,(H,21,25)/t11-,14-,16-/m1/s1
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n/an/a 1.12E+3n/an/an/an/an/an/a



Pharmacia & Upjohn S.p.A.-CNS Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from D2 receptor in rat striatum


Bioorg Med Chem Lett 8: 1117-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00166-8
BindingDB Entry DOI: 10.7270/Q2M61JF3
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50070199
PNG
(1-((6aR,9R,10aR)-7-Methyl-4,6,6a,7,8,9,10,10a-octa...)
Show SMILES CN1C[C@H](Cn2cc(O)[nH]c2=O)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13
Show InChI InChI=1S/C19H22N4O2/c1-22-8-11(9-23-10-17(24)21-19(23)25)5-14-13-3-2-4-15-18(13)12(7-20-15)6-16(14)22/h2-4,7,10-11,14,16,20,24H,5-6,8-9H2,1H3,(H,21,25)/t11-,14-,16-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Pharmacia & Upjohn S.p.A.-CNS Research

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in rat frontal cortex


Bioorg Med Chem Lett 8: 1117-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00166-8
BindingDB Entry DOI: 10.7270/Q2M61JF3
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50070199
PNG
(1-((6aR,9R,10aR)-7-Methyl-4,6,6a,7,8,9,10,10a-octa...)
Show SMILES CN1C[C@H](Cn2cc(O)[nH]c2=O)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13
Show InChI InChI=1S/C19H22N4O2/c1-22-8-11(9-23-10-17(24)21-19(23)25)5-14-13-3-2-4-15-18(13)12(7-20-15)6-16(14)22/h2-4,7,10-11,14,16,20,24H,5-6,8-9H2,1H3,(H,21,25)/t11-,14-,16-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Pharmacia & Upjohn S.p.A.-CNS Research

Curated by ChEMBL


Assay Description
Displacement of [3H]yohimbine from Alpha-2 adrenergic receptor in rat frontal cortex


Bioorg Med Chem Lett 8: 1117-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00166-8
BindingDB Entry DOI: 10.7270/Q2M61JF3
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50070199
PNG
(1-((6aR,9R,10aR)-7-Methyl-4,6,6a,7,8,9,10,10a-octa...)
Show SMILES CN1C[C@H](Cn2cc(O)[nH]c2=O)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13
Show InChI InChI=1S/C19H22N4O2/c1-22-8-11(9-23-10-17(24)21-19(23)25)5-14-13-3-2-4-15-18(13)12(7-20-15)6-16(14)22/h2-4,7,10-11,14,16,20,24H,5-6,8-9H2,1H3,(H,21,25)/t11-,14-,16-/m1/s1
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n/an/a 2.21E+3n/an/an/an/an/an/a



Pharmacia & Upjohn S.p.A.-CNS Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH-23,390 from D1 receptor in rat striatum


Bioorg Med Chem Lett 8: 1117-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00166-8
BindingDB Entry DOI: 10.7270/Q2M61JF3
More data for this
Ligand-Target Pair