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Compile Data Set for Download or QSAR

Found 615 hits with Last Name = 'hibbs' and Initial = 'de'   
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))
BDBM50590329
PNG
(CHEMBL5169682)
Show SMILES CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc12 |r|
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0.299n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590329
PNG
(CHEMBL5169682)
Show SMILES CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc12 |r|
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0.302n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50590329
PNG
(CHEMBL5169682)
Show SMILES CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc12 |r|
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0.912n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50590329
PNG
(CHEMBL5169682)
Show SMILES CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc12 |r|
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0.912n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590328
PNG
(CHEMBL5180182)
Show SMILES CCCCn1nc(C(=O)N[C@@H](C(C)C)C(N)=O)c2ccccc12 |r|
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1.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590328
PNG
(CHEMBL5180182)
Show SMILES CCCCn1nc(C(=O)N[C@@H](C(C)C)C(N)=O)c2ccccc12 |r|
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1.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50590326
PNG
(CHEMBL5202843)
Show SMILES CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc12 |r|
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1.30n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590326
PNG
(CHEMBL5202843)
Show SMILES CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc12 |r|
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1.30n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50590326
PNG
(CHEMBL5202843)
Show SMILES CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc12 |r|
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1.30n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590326
PNG
(CHEMBL5202843)
Show SMILES CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc12 |r|
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1.30n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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1.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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1.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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2n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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2n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50353747
PNG
(CHEMBL561013 | JWH-018)
Show SMILES CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
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2.60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50353747
PNG
(CHEMBL561013 | JWH-018)
Show SMILES CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
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2.60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50509027
PNG
(CHEMBL4459176)
Show SMILES COc1ccc(cc1)-c1ccc2n(CC(=O)N(C)Cc3cccc(OC)c3)c3ccccc3c2c1
Show InChI InChI=1S/C30H28N2O3/c1-31(19-21-7-6-8-25(17-21)35-3)30(33)20-32-28-10-5-4-9-26(28)27-18-23(13-16-29(27)32)22-11-14-24(34-2)15-12-22/h4-18H,19-20H2,1-3H3
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3.20n/an/an/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cells after 90 mins by scintillation counting method


J Med Chem 62: 8235-8248 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00980
BindingDB Entry DOI: 10.7270/Q2SN0D8V
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50515386
PNG
(CHEMBL4476642)
Show SMILES CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc12 |r|
Show InChI InChI=1S/C19H28N4O2/c1-5-6-7-11-23-12-14(13-9-8-10-21-17(13)23)18(25)22-15(16(20)24)19(2,3)4/h8-10,12,15H,5-7,11H2,1-4H3,(H2,20,24)(H,22,25)/t15-/m1/s1
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3.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50515386
PNG
(CHEMBL4476642)
Show SMILES CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc12 |r|
Show InChI InChI=1S/C19H28N4O2/c1-5-6-7-11-23-12-14(13-9-8-10-21-17(13)23)18(25)22-15(16(20)24)19(2,3)4/h8-10,12,15H,5-7,11H2,1-4H3,(H2,20,24)(H,22,25)/t15-/m1/s1
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4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50338990
PNG
(1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piper...)
Show SMILES COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
Show InChI InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3
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4.60n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401369
PNG
(CHEMBL2205822)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCCCc1cccc(F)c1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C21H24FNO/c22-11-6-3-5-10(8-11)4-1-2-7-23-20-16-12-9-13-15-14(12)17(20)19(15)21(23,24)18(13)16/h3,5-6,8,12-20,24H,1-2,4,7,9H2
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5.5n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50556264
PNG
(CHEMBL4789235)
Show SMILES CCN(Cc1ccccc1)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OC)cc1
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6.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 m...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112725
BindingDB Entry DOI: 10.7270/Q2VM4GZF
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50590328
PNG
(CHEMBL5180182)
Show SMILES CCCCn1nc(C(=O)N[C@@H](C(C)C)C(N)=O)c2ccccc12 |r|
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6.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50590328
PNG
(CHEMBL5180182)
Show SMILES CCCCn1nc(C(=O)N[C@@H](C(C)C)C(N)=O)c2ccccc12 |r|
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6.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50509027
PNG
(CHEMBL4459176)
Show SMILES COc1ccc(cc1)-c1ccc2n(CC(=O)N(C)Cc3cccc(OC)c3)c3ccccc3c2c1
Show InChI InChI=1S/C30H28N2O3/c1-31(19-21-7-6-8-25(17-21)35-3)30(33)20-32-28-10-5-4-9-26(28)27-18-23(13-16-29(27)32)22-11-14-24(34-2)15-12-22/h4-18H,19-20H2,1-3H3
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6.60n/an/an/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method


J Med Chem 62: 8235-8248 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00980
BindingDB Entry DOI: 10.7270/Q2SN0D8V
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401366
PNG
(CHEMBL2205831)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CC1CCCCC1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C18H25NO/c20-18-15-10-6-9-11-12(10)16(18)14(11)17(13(9)15)19(18)7-8-4-2-1-3-5-8/h8-17,20H,1-7H2
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6.70n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50556263
PNG
(CHEMBL4742003)
Show SMILES COc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(C)Cc1ccccc1
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9.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 m...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112725
BindingDB Entry DOI: 10.7270/Q2VM4GZF
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50353747
PNG
(CHEMBL561013 | JWH-018)
Show SMILES CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
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9.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50353747
PNG
(CHEMBL561013 | JWH-018)
Show SMILES CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
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9.60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401370
PNG
(CHEMBL2205821)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCCCc1ccccc1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C21H25NO/c23-21-18-13-10-12-14-15(13)19(21)17(14)20(16(12)18)22(21)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-20,23H,4-5,8-10H2
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10n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590325
PNG
(CHEMBL5208741)
Show SMILES CCCCn1cc(C(=O)N[C@@H](C(C)C)C(N)=O)c2ccccc12 |r|
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12n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590325
PNG
(CHEMBL5208741)
Show SMILES CCCCn1cc(C(=O)N[C@@H](C(C)C)C(N)=O)c2ccccc12 |r|
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12n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50054139
PNG
((R)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic a...)
Show SMILES CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1
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14n/an/an/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cells after 90 mins by scintillation counting method


J Med Chem 62: 8235-8248 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00980
BindingDB Entry DOI: 10.7270/Q2SN0D8V
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590332
PNG
(CHEMBL5181997)
Show SMILES CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc12 |r|
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15n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401371
PNG
(CHEMBL2205820)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCCc1cccc(F)c1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C20H22FNO/c21-10-5-1-3-9(7-10)4-2-6-22-19-15-11-8-12-14-13(11)16(19)18(14)20(22,23)17(12)15/h1,3,5,7,11-19,23H,2,4,6,8H2
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15n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401368
PNG
(CHEMBL2205813)
Show SMILES COc1cccc(CCN2C3C4C5C6C4C2(O)C2C6CC5C32)c1OC |TLB:10:21:12.13:19,15:17:12.13:19,THB:11:12:21.17:19,20:21:11.14:9,12:11:21.17:9,14:13:21.17:19,18:17:11.14:9,13:14:21.17:9,8:9:11.14:21.17|
Show InChI InChI=1S/C21H25NO3/c1-24-12-5-3-4-9(20(12)25-2)6-7-22-19-15-10-8-11-14-13(10)16(19)18(14)21(22,23)17(11)15/h3-5,10-11,13-19,23H,6-8H2,1-2H3
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15n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401376
PNG
(CHEMBL2205812)
Show SMILES COc1ccc(CCN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1 |TLB:9:20:11.12:18,14:16:11.12:18,THB:10:11:20.16:18,19:20:10.13:8,11:10:20.16:8,13:12:20.16:18,17:16:10.13:8,12:13:20.16:8,7:8:10.13:20.16|
Show InChI InChI=1S/C20H23NO2/c1-23-10-4-2-9(3-5-10)6-7-21-19-15-11-8-12-14-13(11)16(19)18(14)20(21,22)17(12)15/h2-5,11-19,22H,6-8H2,1H3
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15n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590332
PNG
(CHEMBL5181997)
Show SMILES CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc12 |r|
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16n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50556271
PNG
(CHEMBL4742171)
Show SMILES CCN(Cc1ccccc1)C(=O)CN1c2ccccc2NC(=O)c2ccccc12
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16n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 m...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112725
BindingDB Entry DOI: 10.7270/Q2VM4GZF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401372
PNG
(CHEMBL2205819)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCCc1ccccc1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C20H23NO/c22-20-17-12-9-11-13-14(12)18(20)16(13)19(15(11)17)21(20)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11-19,22H,4,7-9H2
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17n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50515386
PNG
(CHEMBL4476642)
Show SMILES CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc12 |r|
Show InChI InChI=1S/C19H28N4O2/c1-5-6-7-11-23-12-14(13-9-8-10-21-17(13)23)18(25)22-15(16(20)24)19(2,3)4/h8-10,12,15H,5-7,11H2,1-4H3,(H2,20,24)(H,22,25)/t15-/m1/s1
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20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50327238
PNG
(2-[2-(4'-Methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a...)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C21H26N4O2/c1-6-24(7-2)19(26)13-18-20(16-8-10-17(27-5)11-9-16)23-25-15(4)12-14(3)22-21(18)25/h8-12H,6-7,13H2,1-5H3
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20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 m...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112725
BindingDB Entry DOI: 10.7270/Q2VM4GZF
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50515386
PNG
(CHEMBL4476642)
Show SMILES CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc12 |r|
Show InChI InChI=1S/C19H28N4O2/c1-5-6-7-11-23-12-14(13-9-8-10-21-17(13)23)18(25)22-15(16(20)24)19(2,3)4/h8-10,12,15H,5-7,11H2,1-4H3,(H2,20,24)(H,22,25)/t15-/m1/s1
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20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50054139
PNG
((R)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic a...)
Show SMILES CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1
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23n/an/an/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method


J Med Chem 62: 8235-8248 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00980
BindingDB Entry DOI: 10.7270/Q2SN0D8V
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50509027
PNG
(CHEMBL4459176)
Show SMILES COc1ccc(cc1)-c1ccc2n(CC(=O)N(C)Cc3cccc(OC)c3)c3ccccc3c2c1
Show InChI InChI=1S/C30H28N2O3/c1-31(19-21-7-6-8-25(17-21)35-3)30(33)20-32-28-10-5-4-9-26(28)27-18-23(13-16-29(27)32)22-11-14-24(34-2)15-12-22/h4-18H,19-20H2,1-3H3
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23n/an/an/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method


J Med Chem 62: 8235-8248 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00980
BindingDB Entry DOI: 10.7270/Q2SN0D8V
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50509027
PNG
(CHEMBL4459176)
Show SMILES COc1ccc(cc1)-c1ccc2n(CC(=O)N(C)Cc3cccc(OC)c3)c3ccccc3c2c1
Show InChI InChI=1S/C30H28N2O3/c1-31(19-21-7-6-8-25(17-21)35-3)30(33)20-32-28-10-5-4-9-26(28)27-18-23(13-16-29(27)32)22-11-14-24(34-2)15-12-22/h4-18H,19-20H2,1-3H3
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25n/an/an/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method


J Med Chem 62: 8235-8248 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00980
BindingDB Entry DOI: 10.7270/Q2SN0D8V
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590330
PNG
(CHEMBL5184576)
Show SMILES CCCCn1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc12 |r|
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25n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50590330
PNG
(CHEMBL5184576)
Show SMILES CCCCn1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc12 |r|
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25n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00242b
BindingDB Entry DOI: 10.7270/Q2G73JQJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401374
PNG
(CHEMBL2205815)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCc1ccc2OCOc2c1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C20H21NO3/c22-20-17-10-6-9-13-14(10)18(20)16(13)19(15(9)17)21(20)4-3-8-1-2-11-12(5-8)24-7-23-11/h1-2,5,9-10,13-19,22H,3-4,6-7H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
26n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50401377
PNG
(CHEMBL2205835)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCc1ccccc1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C19H21NO/c21-19-16-11-8-10-12-13(11)17(19)15(12)18(14(10)16)20(19)7-6-9-4-2-1-3-5-9/h1-5,10-18,21H,6-8H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
26n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
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