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PubMed code 9784115

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50067740
PNG
(6-((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)CCCCC#N |t:1|
Show InChI InChI=1S/C24H33NO2/c1-16-9-10-19-18(13-16)22-20(26)14-17(15-21(22)27-24(19,4)5)23(2,3)11-7-6-8-12-25/h9,14-15,18-19,26H,6-8,10-11,13H2,1-5H3/t18-,19-/m1/s1
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0.360n/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 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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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 1


(Homo sapiens (Human))
BDBM50067735
PNG
((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:17|
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m1/s1
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0.770n/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 1


(Homo sapiens (Human))
BDBM50067741
PNG
(6-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10...)
Show SMILES CN(C)C(=O)CCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C26H39NO3/c1-17-11-12-20-19(14-17)24-21(28)15-18(16-22(24)30-26(20,4)5)25(2,3)13-9-8-10-23(29)27(6)7/h11,15-16,19-20,28H,8-10,12-14H2,1-7H3/t19-,20-/m1/s1
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0.860n/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 1


(Homo sapiens (Human))
BDBM50067730
PNG
(6-((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)CCCCC(=O)NN1CCCCC1 |t:1|
Show InChI InChI=1S/C29H44N2O3/c1-20-12-13-23-22(17-20)27-24(32)18-21(19-25(27)34-29(23,4)5)28(2,3)14-8-7-11-26(33)30-31-15-9-6-10-16-31/h12,18-19,22-23,32H,6-11,13-17H2,1-5H3,(H,30,33)/t22-,23-/m1/s1
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1.20n/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 1


(Homo sapiens (Human))
BDBM50067737
PNG
(4-(5-((6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)CCCCOc1ccc(cc1)C#N |t:1|
Show InChI InChI=1S/C30H37NO3/c1-20-8-13-25-24(16-20)28-26(32)17-22(18-27(28)34-30(25,4)5)29(2,3)14-6-7-15-33-23-11-9-21(19-31)10-12-23/h8-12,17-18,24-25,32H,6-7,13-16H2,1-5H3/t24-,25-/m1/s1
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3n/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 1


(Homo sapiens (Human))
BDBM50067732
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)CCCCC(C#N)c1ccccc1 |t:1|
Show InChI InChI=1S/C31H39NO2/c1-21-14-15-26-25(17-21)29-27(33)18-24(19-28(29)34-31(26,4)5)30(2,3)16-10-9-13-23(20-32)22-11-7-6-8-12-22/h6-8,11-12,14,18-19,23,25-26,33H,9-10,13,15-17H2,1-5H3/t23?,25-,26-/m1/s1
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9.20n/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 1


(Homo sapiens (Human))
BDBM50067736
PNG
(2-Hydroxy-6-((6aR,10aR)-1-hydroxy-6,6,9-trimethyl-...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)CCCC(O)C#N |t:1|
Show InChI InChI=1S/C24H33NO3/c1-15-8-9-19-18(11-15)22-20(27)12-16(13-21(22)28-24(19,4)5)23(2,3)10-6-7-17(26)14-25/h8,12-13,17-19,26-27H,6-7,9-11H2,1-5H3/t17?,18-,19-/m1/s1
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13n/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 1


(Homo sapiens (Human))
BDBM50067738
PNG
(6-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10...)
Show SMILES CCN(CC)C(=O)CCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:22|
Show InChI InChI=1S/C28H43NO3/c1-8-29(9-2)25(31)12-10-11-15-27(4,5)20-17-23(30)26-21-16-19(3)13-14-22(21)28(6,7)32-24(26)18-20/h13,17-18,21-22,30H,8-12,14-16H2,1-7H3/t21-,22-/m1/s1
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13n/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 1


(Homo sapiens (Human))
BDBM50067733
PNG
(6-((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)CCCCC(=O)Nc1ccc(Cl)cc1Cl |t:1|
Show InChI InChI=1S/C30H37Cl2NO3/c1-18-9-11-22-21(14-18)28-25(34)15-19(16-26(28)36-30(22,4)5)29(2,3)13-7-6-8-27(35)33-24-12-10-20(31)17-23(24)32/h9-10,12,15-17,21-22,34H,6-8,11,13-14H2,1-5H3,(H,33,35)/t21-,22-/m1/s1
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18n/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 1


(Homo sapiens (Human))
BDBM50067739
PNG
(6-((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)CCCCC(=O)Nc1ccc(cc1)S(N)(=O)=O |t:1|
Show InChI InChI=1S/C30H40N2O5S/c1-19-9-14-24-23(16-19)28-25(33)17-20(18-26(28)37-30(24,4)5)29(2,3)15-7-6-8-27(34)32-21-10-12-22(13-11-21)38(31,35)36/h9-13,17-18,23-24,33H,6-8,14-16H2,1-5H3,(H,32,34)(H2,31,35,36)/t23-,24-/m1/s1
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19n/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 1


(Homo sapiens (Human))
BDBM50067729
PNG
(6-((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)CCCCC(=O)NCCc1ccc(cc1)S(N)(=O)=O |t:1|
Show InChI InChI=1S/C32H44N2O5S/c1-21-9-14-26-25(18-21)30-27(35)19-23(20-28(30)39-32(26,4)5)31(2,3)16-7-6-8-29(36)34-17-15-22-10-12-24(13-11-22)40(33,37)38/h9-13,19-20,25-26,35H,6-8,14-18H2,1-5H3,(H,34,36)(H2,33,37,38)/t25-,26-/m1/s1
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29n/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 1


(Homo sapiens (Human))
BDBM60994
PNG
((10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tet...)
Show SMILES CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:11|
Show InChI InChI=1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/s2
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41n/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 1


(Homo sapiens (Human))
BDBM50067731
PNG
(6-((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)CCCCC(=O)NCc1ccc(cc1)S(N)(=O)=O |t:1|
Show InChI InChI=1S/C31H42N2O5S/c1-20-9-14-25-24(16-20)29-26(34)17-22(18-27(29)38-31(25,4)5)30(2,3)15-7-6-8-28(35)33-19-21-10-12-23(13-11-21)39(32,36)37/h9-13,17-18,24-25,34H,6-8,14-16,19H2,1-5H3,(H,33,35)(H2,32,36,37)/t24-,25-/m1/s1
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60n/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 1


(Homo sapiens (Human))
BDBM50067728
PNG
(6-((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)CCCCC(=O)Nc1ccc(Cl)cc1 |t:1|
Show InChI InChI=1S/C30H38ClNO3/c1-19-9-14-24-23(16-19)28-25(33)17-20(18-26(28)35-30(24,4)5)29(2,3)15-7-6-8-27(34)32-22-12-10-21(31)11-13-22/h9-13,17-18,23-24,33H,6-8,14-16H2,1-5H3,(H,32,34)/t23-,24-/m1/s1
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187n/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
* indicates data uncertainty>20%