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BDBM50063885 (-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hydroxy-6H-dibenzo[::(-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethylhydroxy-6H-dibenzo[b,d]pyranyl)-2-hexyl-1,3-dithiolane::(6aR,10aR)-3-(2-Hexyl-[1,3]dithiolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol::(6aR,10aR)-3-(2-hexyl-1,3-dithiolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol::3-(2-Hexyl-[1,3]dithiolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol::CHEMBL476325

SMILES: CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1

InChI Key: InChIKey=JECXXFXYJAQVAH-WOJBJXKFSA-N

Data: 10 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 10 hits for monomerid = 50063885   
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))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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PubMed
0.320n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor (unknown origin)


Bioorg Med Chem 16: 7377-87 (2008)


Article DOI: 10.1016/j.bmc.2008.06.019
BindingDB Entry DOI: 10.7270/Q2TX3F6K
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
The compound was evaluated for its affinity towards cannabinoid receptor 1 (CB1) in rat brain


J Med Chem 41: 1195-200 (1998)


Article DOI: 10.1021/jm970277i
BindingDB Entry DOI: 10.7270/Q22806QW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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PubMed
0.320n/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
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55,940


J Med Chem 46: 3221-9 (2003)


Article DOI: 10.1021/jm020558c
BindingDB Entry DOI: 10.7270/Q24M93XT
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55,940 from purified rat forbrain synaptosomes


Bioorg Med Chem Lett 12: 3583-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00785-0
BindingDB Entry DOI: 10.7270/Q2K936VT
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.520n/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
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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PubMed
0.520n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Bioorg Med Chem 16: 7377-87 (2008)


Article DOI: 10.1016/j.bmc.2008.06.019
BindingDB Entry DOI: 10.7270/Q2TX3F6K
More data for this
Ligand-Target Pair
Cannabinoid receptor


(MOUSE)
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55,940 from mouse spleen synaptosomes


Bioorg Med Chem Lett 12: 3583-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00785-0
BindingDB Entry DOI: 10.7270/Q2K936VT
More data for this
Ligand-Target Pair
Cannabinoid receptor


(MOUSE)
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
The compound was evaluated for its affinity towards cannabinoid receptor 2 (CB2) in mouse spleen


J Med Chem 41: 1195-200 (1998)


Article DOI: 10.1021/jm970277i
BindingDB Entry DOI: 10.7270/Q22806QW
More data for this
Ligand-Target Pair
Cannabinoid receptor


(MOUSE)
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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PubMed
0.520n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55,940 as radioligand


J Med Chem 46: 3221-9 (2003)


Article DOI: 10.1021/jm020558c
BindingDB Entry DOI: 10.7270/Q24M93XT
More data for this
Ligand-Target Pair