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Compile Data Set for Download or QSAR

Found 464 hits with Last Name = 'dol' and Initial = 'f'   
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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



CEA/DSV

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human Nicotinic acetylcholine receptor alpha4-beta2


J Med Chem 42: 2251-9 (1999)


Article DOI: 10.1021/jm9910223
BindingDB Entry DOI: 10.7270/Q2FQ9VSZ
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50210860
PNG
(CHEMBL3936390)
Show SMILES CCCN(C)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(CCCF)cc1
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0.25n/an/an/an/an/an/an/an/a



France; Inserm/CEA/Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membranes after 15 mins by scintillation counting method


Eur J Med Chem 125: 346-359 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.025
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50210866
PNG
(CHEMBL3979767)
Show SMILES CCCN(CCC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(CCCF)cc1
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0.260n/an/an/an/an/an/an/an/a



France; Inserm/CEA/Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membranes after 15 mins by scintillation counting method


Eur J Med Chem 125: 346-359 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.025
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159021
PNG
(1-Benzyl-4-chroman-3-ylmethyl-piperazine | 1-benzy...)
Show SMILES C(C1COc2ccccc2C1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H26N2O/c1-2-6-18(7-3-1)15-22-10-12-23(13-11-22)16-19-14-20-8-4-5-9-21(20)24-17-19/h1-9,19H,10-17H2
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0.300n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50210858
PNG
(CHEMBL3906952)
Show SMILES CN(Cc1ccccc1)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(CCCF)cc1
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0.300n/an/an/an/an/an/an/an/a



France; Inserm/CEA/Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membranes after 15 mins by scintillation counting method


Eur J Med Chem 125: 346-359 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.025
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159013
PNG
(3-(4-Benzyl-piperazin-1-ylmethyl)-3,4-dihydro-2H-n...)
Show SMILES O=C1CC(CN2CCN(Cc3ccccc3)CC2)Cc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-15-19(14-20-8-4-5-9-21(20)22)17-24-12-10-23(11-13-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2
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0.300n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159018
PNG
(1-Benzyl-4-chroman-2-ylmethyl-piperazine | 1-benzy...)
Show SMILES C(C1CCc2ccccc2O1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H26N2O/c1-2-6-18(7-3-1)16-22-12-14-23(15-13-22)17-20-11-10-19-8-4-5-9-21(19)24-20/h1-9,20H,10-17H2
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0.300n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50117259
PNG
(CHEMBL3613363)
Show SMILES CN(C)C(=O)Cc1nn(-c2ccc(OCC#CCF)cc2)c(=O)c2n(C)c3cc(Cl)ccc3c12
Show InChI InChI=1S/C25H22ClFN4O3/c1-29(2)22(32)15-20-23-19-11-6-16(26)14-21(19)30(3)24(23)25(33)31(28-20)17-7-9-18(10-8-17)34-13-5-4-12-27/h6-11,14H,12-13,15H2,1-3H3
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0.300n/an/an/an/an/an/an/an/a



France; Inserm / CEA / Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from rat heart membrane TSPO


Eur J Med Chem 101: 736-45 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K6W
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50005293
PNG
(CHEMBL3125363)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(cc1)C#CCCCF
Show InChI InChI=1S/C25H29FN4O/c1-5-29(6-2)23(31)17-22-24(28-30-19(4)16-18(3)27-25(22)30)21-13-11-20(12-14-21)10-8-7-9-15-26/h11-14,16H,5-7,9,15,17H2,1-4H3
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0.350n/an/an/an/an/an/an/an/a



CEA

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates


Bioorg Med Chem Lett 24: 1550-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.080
BindingDB Entry DOI: 10.7270/Q29S1SJD
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50243008
PNG
(CHEMBL469682 | N,N-Diethyl-2-(2-(4-(3-fluoropropox...)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCCCF)cc1
Show InChI InChI=1S/C23H29FN4O2/c1-5-27(6-2)21(29)15-20-22(26-28-17(4)14-16(3)25-23(20)28)18-8-10-19(11-9-18)30-13-7-12-24/h8-11,14H,5-7,12-13,15H2,1-4H3
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0.370n/an/an/an/an/an/an/an/a



France; Inserm/CEA/Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membranes after 15 mins by scintillation counting method


Eur J Med Chem 125: 346-359 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.025
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50117212
PNG
(CHEMBL3613360)
Show SMILES CN(C)C(=O)Cc1nn(-c2ccc(OCCCF)cc2)c(=O)c2n(C)c3cc(Cl)ccc3c12
Show InChI InChI=1S/C24H24ClFN4O3/c1-28(2)21(31)14-19-22-18-10-5-15(25)13-20(18)29(3)23(22)24(32)30(27-19)16-6-8-17(9-7-16)33-12-4-11-26/h5-10,13H,4,11-12,14H2,1-3H3
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0.400n/an/an/an/an/an/an/an/a



France; Inserm / CEA / Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from rat heart membrane TSPO


Eur J Med Chem 101: 736-45 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K6W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM7840
PNG
(RIVAROXABAN | US8822458, 44 | US8822458, 97)
Show SMILES Clc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O |r|
Show InChI InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Sanofi-Aventis R&D

Curated by ChEMBL


Assay Description
Inhibition of factor-10a (unknown origin)


J Med Chem 56: 9441-56 (2014)


Article DOI: 10.1021/jm4005835
BindingDB Entry DOI: 10.7270/Q20K2B0C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159009
PNG
(2-(4-Benzyl-piperazin-1-ylmethyl)-3,4-dihydro-2H-n...)
Show SMILES O=C1C(CN2CCN(Cc3ccccc3)CC2)CCc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-20(11-10-19-8-4-5-9-21(19)22)17-24-14-12-23(13-15-24)16-18-6-2-1-3-7-18/h1-9,20H,10-17H2
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0.400n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50117211
PNG
(CHEMBL3613361)
Show SMILES CN(C)C(=O)Cc1nn(-c2ccc(OCCCCF)cc2)c(=O)c2n(C)c3cc(Cl)ccc3c12
Show InChI InChI=1S/C25H26ClFN4O3/c1-29(2)22(32)15-20-23-19-11-6-16(26)14-21(19)30(3)24(23)25(33)31(28-20)17-7-9-18(10-8-17)34-13-5-4-12-27/h6-11,14H,4-5,12-13,15H2,1-3H3
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0.420n/an/an/an/an/an/an/an/a



France; Inserm / CEA / Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from rat heart membrane TSPO


Eur J Med Chem 101: 736-45 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K6W
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.420n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50350912
PNG
(CHEMBL1817978)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnc(F)cc1Oc1ccccc1
Show InChI InChI=1S/C21H19FN2O3/c1-15(25)24(14-16-8-6-7-11-19(16)26-2)18-13-23-21(22)12-20(18)27-17-9-4-3-5-10-17/h3-13H,14H2,1-2H3
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0.440n/an/an/an/an/an/an/an/a



CEA, I�BM

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenate


Bioorg Med Chem Lett 21: 4819-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.048
BindingDB Entry DOI: 10.7270/Q200032R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159011
PNG
(4-Benzyl-1-(4-phenyl-butyl)-piperidine | CHEMBL178...)
Show SMILES C(CN1CCC(Cc2ccccc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C21H27N/c1-3-8-19(9-4-1)12-7-15-22-16-13-21(14-17-22)18-20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2
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0.490n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50178936
PNG
(2-(2-((dimethylamino)methyl)phenoxy)-5-methylbenze...)
Show SMILES CN(C)Cc1ccccc1Oc1ccc(C)cc1N
Show InChI InChI=1S/C16H20N2O/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3
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0.530n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT


Bioorg Med Chem Lett 16: 1297-300 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.066
BindingDB Entry DOI: 10.7270/Q2Z037R6
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50005295
PNG
(CHEMBL3125361)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(cc1)C#CCF
Show InChI InChI=1S/C23H25FN4O/c1-5-27(6-2)21(29)15-20-22(19-11-9-18(10-12-19)8-7-13-24)26-28-17(4)14-16(3)25-23(20)28/h9-12,14H,5-6,13,15H2,1-4H3
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0.540n/an/an/an/an/an/an/an/a



CEA

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates


Bioorg Med Chem Lett 24: 1550-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.080
BindingDB Entry DOI: 10.7270/Q29S1SJD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50117258
PNG
(CHEMBL3613358)
Show SMILES COc1ccc(cc1)-n1nc(CC(=O)N(C)C)c2c3ccc(Cl)cc3n(C)c2c1=O
Show InChI InChI=1S/C22H21ClN4O3/c1-25(2)19(28)12-17-20-16-10-5-13(23)11-18(16)26(3)21(20)22(29)27(24-17)14-6-8-15(30-4)9-7-14/h5-11H,12H2,1-4H3
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0.680n/an/an/an/an/an/an/an/a



France; Inserm / CEA / Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from rat heart membrane TSPO


Eur J Med Chem 101: 736-45 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K6W
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50005294
PNG
(CHEMBL3125362)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(cc1)C#CCCF
Show InChI InChI=1S/C24H27FN4O/c1-5-28(6-2)22(30)16-21-23(27-29-18(4)15-17(3)26-24(21)29)20-12-10-19(11-13-20)9-7-8-14-25/h10-13,15H,5-6,8,14,16H2,1-4H3
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0.740n/an/an/an/an/an/an/an/a



CEA

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates


Bioorg Med Chem Lett 24: 1550-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.080
BindingDB Entry DOI: 10.7270/Q29S1SJD
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50005292
PNG
(CHEMBL3125364)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(cc1)C#CCCCCF
Show InChI InChI=1S/C26H31FN4O/c1-5-30(6-2)24(32)18-23-25(29-31-20(4)17-19(3)28-26(23)31)22-14-12-21(13-15-22)11-9-7-8-10-16-27/h12-15,17H,5-8,10,16,18H2,1-4H3
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0.790n/an/an/an/an/an/an/an/a



CEA

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates


Bioorg Med Chem Lett 24: 1550-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.080
BindingDB Entry DOI: 10.7270/Q29S1SJD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159028
PNG
(1-Benzyl-4-(1,2,3,4-tetrahydro-naphthalen-2-ylmeth...)
Show SMILES C(C1CCc2ccccc2C1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H28N2/c1-2-6-19(7-3-1)17-23-12-14-24(15-13-23)18-20-10-11-21-8-4-5-9-22(21)16-20/h1-9,20H,10-18H2
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0.800n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50255226
PNG
((7-chloro-N,N,5-trimethyl-4-oxo-3-phenyl-3,5-dihyd...)
Show SMILES CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2n(C)c3cc(Cl)ccc3c12
Show InChI InChI=1S/C21H19ClN4O2/c1-24(2)18(27)12-16-19-15-10-9-13(22)11-17(15)25(3)20(19)21(28)26(23-16)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
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0.830n/an/an/an/an/an/an/an/a



France; Inserm / CEA / Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from rat heart membrane TSPO


Eur J Med Chem 101: 736-45 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K6W
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50243007
PNG
(2-(2-(4-(2-Fluoroethoxy)phenyl)-5,7-dimethylpyrazo...)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3
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0.910n/an/an/an/an/an/an/an/a



France; Inserm/CEA/Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membranes after 15 mins by scintillation counting method


Eur J Med Chem 125: 346-359 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.025
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50243007
PNG
(2-(2-(4-(2-Fluoroethoxy)phenyl)-5,7-dimethylpyrazo...)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3
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0.910n/an/an/an/an/an/an/an/a



CEA

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates


Bioorg Med Chem Lett 24: 1550-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.080
BindingDB Entry DOI: 10.7270/Q29S1SJD
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50117265
PNG
(CHEMBL3613362)
Show SMILES CN(C)C(=O)Cc1nn(-c2ccc(OC\C=C\CF)cc2)c(=O)c2n(C)c3cc(Cl)ccc3c12
Show InChI InChI=1S/C25H24ClFN4O3/c1-29(2)22(32)15-20-23-19-11-6-16(26)14-21(19)30(3)24(23)25(33)31(28-20)17-7-9-18(10-8-17)34-13-5-4-12-27/h4-11,14H,12-13,15H2,1-3H3/b5-4+
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0.960n/an/an/an/an/an/an/an/a



France; Inserm / CEA / Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from rat heart membrane TSPO


Eur J Med Chem 101: 736-45 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K6W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50443853
PNG
(CHEMBL3091519)
Show SMILES CN1CCN(CC1)C(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C |r|
Show InChI InChI=1S/C24H30ClN5O5S2/c1-16-18(30-10-4-7-22(30)31)5-3-6-20(16)37(34,35)27-17(24(33)29-13-11-28(2)12-14-29)15-26-23(32)19-8-9-21(25)36-19/h3,5-6,8-9,17,27H,4,7,10-15H2,1-2H3,(H,26,32)/t17-/m0/s1
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1n/an/an/an/an/an/an/an/a



Sanofi-Aventis R&D

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay


J Med Chem 56: 9441-56 (2014)


Article DOI: 10.1021/jm4005835
BindingDB Entry DOI: 10.7270/Q20K2B0C
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50210857
PNG
(CHEMBL3938340)
Show SMILES CN(CCc1ccccc1)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(CCCF)cc1
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1.10n/an/an/an/an/an/an/an/a



France; Inserm/CEA/Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membranes after 15 mins by scintillation counting method


Eur J Med Chem 125: 346-359 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.025
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50327234
PNG
(2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...)
Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3
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1.10n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
BindingDB Entry DOI: 10.7270/Q2WS8V6P
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50350912
PNG
(CHEMBL1817978)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnc(F)cc1Oc1ccccc1
Show InChI InChI=1S/C21H19FN2O3/c1-15(25)24(14-16-8-6-7-11-19(16)26-2)18-13-23-21(22)12-20(18)27-17-9-4-3-5-10-17/h3-13H,14H2,1-2H3
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1.19n/an/an/an/an/an/an/an/a



CEA, I�BM

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in human HEK293 mitochondrial fraction


Bioorg Med Chem Lett 21: 4819-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.048
BindingDB Entry DOI: 10.7270/Q200032R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159023
PNG
(2-(4-Benzyl-piperazin-1-ylmethyl)-chroman-4-one | ...)
Show SMILES O=C1CC(CN2CCN(Cc3ccccc3)CC2)Oc2ccccc12
Show InChI InChI=1S/C21H24N2O2/c24-20-14-18(25-21-9-5-4-8-19(20)21)16-23-12-10-22(11-13-23)15-17-6-2-1-3-7-17/h1-9,18H,10-16H2
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1.20n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50210864
PNG
(CHEMBL3960249)
Show SMILES CN(Cc1ccccn1)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(CCCF)cc1
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1.20n/an/an/an/an/an/an/an/a



France; Inserm/CEA/Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membranes after 15 mins by scintillation counting method


Eur J Med Chem 125: 346-359 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.025
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159009
PNG
(2-(4-Benzyl-piperazin-1-ylmethyl)-3,4-dihydro-2H-n...)
Show SMILES O=C1C(CN2CCN(Cc3ccccc3)CC2)CCc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-20(11-10-19-8-4-5-9-21(19)22)17-24-14-12-23(13-15-24)16-18-6-2-1-3-7-18/h1-9,20H,10-17H2
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1.40n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159011
PNG
(4-Benzyl-1-(4-phenyl-butyl)-piperidine | CHEMBL178...)
Show SMILES C(CN1CCC(Cc2ccccc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C21H27N/c1-3-8-19(9-4-1)12-7-15-22-16-13-21(14-17-22)18-20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2
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1.40n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50327236
PNG
(2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...)
Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3
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1.40n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
BindingDB Entry DOI: 10.7270/Q2WS8V6P
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50117210
PNG
(CHEMBL3613359)
Show SMILES CN(C)C(=O)Cc1nn(-c2ccc(OCCF)cc2)c(=O)c2n(C)c3cc(Cl)ccc3c12
Show InChI InChI=1S/C23H22ClFN4O3/c1-27(2)20(30)13-18-21-17-9-4-14(24)12-19(17)28(3)22(21)23(31)29(26-18)15-5-7-16(8-6-15)32-11-10-25/h4-9,12H,10-11,13H2,1-3H3
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1.40n/an/an/an/an/an/an/an/a



France; Inserm / CEA / Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from rat heart membrane TSPO


Eur J Med Chem 101: 736-45 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K6W
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159014
PNG
(4-Benzyl-1-indan-2-ylmethyl-piperidine | CHEMBL179...)
Show SMILES C(C1Cc2ccccc2C1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H27N/c1-2-6-18(7-3-1)14-19-10-12-23(13-11-19)17-20-15-21-8-4-5-9-22(21)16-20/h1-9,19-20H,10-17H2
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1.40n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159029
PNG
(3-(4-Benzyl-piperidin-1-ylmethyl)-3,4-dihydro-2H-n...)
Show SMILES O=C1CC(CN2CCC(Cc3ccccc3)CC2)Cc2ccccc12
Show InChI InChI=1S/C23H27NO/c25-23-16-20(15-21-8-4-5-9-22(21)23)17-24-12-10-19(11-13-24)14-18-6-2-1-3-7-18/h1-9,19-20H,10-17H2
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1.40n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159033
PNG
(2-(4-Benzyl-piperidin-1-ylmethyl)-chroman-4-one | ...)
Show SMILES O=C1CC(CN2CCC(Cc3ccccc3)CC2)Oc2ccccc12
Show InChI InChI=1S/C22H25NO2/c24-21-15-19(25-22-9-5-4-8-20(21)22)16-23-12-10-18(11-13-23)14-17-6-2-1-3-7-17/h1-9,18-19H,10-16H2
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1.40n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159021
PNG
(1-Benzyl-4-chroman-3-ylmethyl-piperazine | 1-benzy...)
Show SMILES C(C1COc2ccccc2C1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H26N2O/c1-2-6-18(7-3-1)15-22-10-12-23(13-11-22)16-19-14-20-8-4-5-9-21(20)24-17-19/h1-9,19H,10-17H2
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1.48n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159020
PNG
(4-Benzyl-1-(1,2,3,4-tetrahydro-naphthalen-2-ylmeth...)
Show SMILES C(C1CCc2ccccc2C1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H29N/c1-2-6-19(7-3-1)16-20-12-14-24(15-13-20)18-21-10-11-22-8-4-5-9-23(22)17-21/h1-9,20-21H,10-18H2
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1.5n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50117266
PNG
(CHEMBL3613365)
Show SMILES CN(C)C(=O)Cc1nn(-c2ccc(OCCOCCOCCF)cc2)c(=O)c2n(C)c3cc(Cl)ccc3c12
Show InChI InChI=1S/C27H30ClFN4O5/c1-31(2)24(34)17-22-25-21-9-4-18(28)16-23(21)32(3)26(25)27(35)33(30-22)19-5-7-20(8-6-19)38-15-14-37-13-12-36-11-10-29/h4-9,16H,10-15,17H2,1-3H3
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1.5n/an/an/an/an/an/an/an/a



France; Inserm / CEA / Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from rat heart membrane TSPO


Eur J Med Chem 101: 736-45 (2015)


BindingDB Entry DOI: 10.7270/Q26H4K6W
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159013
PNG
(3-(4-Benzyl-piperazin-1-ylmethyl)-3,4-dihydro-2H-n...)
Show SMILES O=C1CC(CN2CCN(Cc3ccccc3)CC2)Cc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-15-19(14-20-8-4-5-9-21(20)22)17-24-12-10-23(11-13-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2
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1.59n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50110788
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-methylan...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(C)cc1N
Show InChI InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3
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1.65n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT


Bioorg Med Chem Lett 16: 1297-300 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.066
BindingDB Entry DOI: 10.7270/Q2Z037R6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50159028
PNG
(1-Benzyl-4-(1,2,3,4-tetrahydro-naphthalen-2-ylmeth...)
Show SMILES C(C1CCc2ccccc2C1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H28N2/c1-2-6-19(7-3-1)17-23-12-14-24(15-13-23)18-20-10-11-21-8-4-5-9-22(21)16-20/h1-9,20H,10-18H2
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1.70n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(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
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1.80n/an/an/an/an/an/an/an/a



CEA, I�BM

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenate


Bioorg Med Chem Lett 21: 4819-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.048
BindingDB Entry DOI: 10.7270/Q200032R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50210867
PNG
(CHEMBL3923539)
Show SMILES Cc1cc(C)n2nc(c(CC(=O)N3CCCCC3)c2n1)-c1ccc(CCCF)cc1
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2.20n/an/an/an/an/an/an/an/a



France; Inserm/CEA/Universit£ Paris Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat heart membranes after 15 mins by scintillation counting method


Eur J Med Chem 125: 346-359 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.025
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2.20n/an/an/an/an/an/an/an/a



Universit£ di Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine


J Med Chem 48: 266-73 (2005)


Article DOI: 10.1021/jm049433t
BindingDB Entry DOI: 10.7270/Q2JH3MZW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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