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BDBM30993 Ajmalicine::MLS000111555::Raubasine::SMR000107477::cid_251561

SMILES: COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12

InChI Key: InChIKey=GRTOGORTSDXSFK-UHFFFAOYSA-N

Data: 19 KI  1 EC50

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 20 hits for monomerid = 30993   
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
ADRA2C


(OK)
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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0.300n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




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


(Homo sapiens (Human))
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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0.660n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA2C


(OK)
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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1.10n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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1.5n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
ADRA2C


(OK)
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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1.71n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




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


(Homo sapiens (Human))
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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5n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




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


(Homo sapiens (Human))
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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6.40n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




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


(Homo sapiens (Human))
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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8.90n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




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


(Homo sapiens (Human))
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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8.90n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
adrenergic Alpha2


(PIG)
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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10n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




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


(Homo sapiens (Human))
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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14.5n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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31.2n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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46n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




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


(Homo sapiens (Human))
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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47.6n/an/an/an/an/an/an/an/a



Glaxo SmithKline Pharmaceuticals

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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289n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
adrenergic Alpha2


(RABBIT)
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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376n/an/an/an/an/an/an/an/a



Glaxo SmithKline Pharmaceuticals

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
adrenergic Alpha2


(RABBIT)
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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429n/an/an/an/an/an/an/an/a



Glaxo SmithKline Pharmaceuticals

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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653n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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1.47E+3n/an/an/an/an/an/an/an/a



Glaxo SmithKline Pharmaceuticals

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM30993
PNG
(Ajmalicine | MLS000111555 | Raubasine | SMR0001074...)
Show SMILES COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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
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PCBioAssay
n/an/an/an/a 9.90E+4n/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c...


Citation and Details
More data for this
Ligand-Target Pair