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BDBM50030612 (7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13-octahydro-7H-9-oxa-6a,13-diaza-indeno[2,1-a]anthracene-11-carboxylic acid methyl ester::CHEMBL123325::RAUWOLFIA SERPENTINA ROOT::ajmalicine

SMILES: COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

InChI Key: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N

Data: 11 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50030612   
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Inhibitory constant for cytochrome P450 2D6


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Inhibition of 1'-hydroxybufuralol formation by human liver microsomes


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Apparent inhibitory constant (Ki) for Bufuralol 1'-hydroxylation by human liver microsomes


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Inhibition of 1'-hydroxybufuralol formation by human liver microsomes


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrenergic receptor


J Med Chem 38: 3681-716 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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5.70n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Inhibition of partially purified cytochrome P450 2D6 1'-hydroxybufuralol formation


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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8.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A adrenergic receptor


J Med Chem 38: 3681-716 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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13n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Inhibition of 1'-hydroxybufuralol formation by human liver microsomes


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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14n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Inhibition of 1'-hydroxybufuralol formation by human liver microsomes


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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15n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B adrenergic receptor


J Med Chem 38: 3681-716 (1995)

More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50030612
PNG
((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...)
Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
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289n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to membrane homogenates of rat cardiac muscle.


J Med Chem 38: 3681-716 (1995)

More data for this
Ligand-Target Pair