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BDBM50167576 (1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester::CHEMBL196400

SMILES: COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12

InChI Key: InChIKey=BLGXFZZNTVWLAY-YGRBPWIASA-N

Data: 3 KI

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 3 hits for monomerid = 50167576   
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
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167576
PNG
((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15?,17-,18-,19+/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.880n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50167576
PNG
((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15?,17-,18-,19+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-2a adrenergic receptor


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50167576
PNG
((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15?,17-,18-,19+/m0/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
7.10n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-2b adrenergic receptor


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair