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BDBM50067742 7-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)-7-methyl-octanenitrile::7-((6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)-7-methyloctanenitrile::CHEMBL138917

SMILES: CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)CCCCCC#N

InChI Key: InChIKey=RVTLXKSJDYALPU-WOJBJXKFSA-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 = 50067742   
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50067742
PNG
(7-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)CCCCCC#N |t:1|
Show InChI InChI=1S/C25H35NO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-12,14H2,1-5H3/t19-,20-/m1/s1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
0.200n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50067742
PNG
(7-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)CCCCCC#N |t:1|
Show InChI InChI=1S/C25H35NO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-12,14H2,1-5H3/t19-,20-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Organix, Inc.

Curated by ChEMBL


Assay Description
Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)


J Med Chem 41: 4400-7 (1998)


Article DOI: 10.1021/jm9803875
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067742
PNG
(7-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)CCCCCC#N |t:1|
Show InChI InChI=1S/C25H35NO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-12,14H2,1-5H3/t19-,20-/m1/s1
PDB

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PC sid
UniChem
Article
PubMed
2.90n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
More data for this
Ligand-Target Pair