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Compile Data Set for Download or QSAR

Found 811 hits with Last Name = 'banister' and Initial = 'sd'   
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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50390197
PNG
(CHEMBL1917286)
Show SMILES FCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C22H25FN2O2/c23-9-14-26-20-7-5-18(6-8-20)16-24-10-12-25(13-11-24)17-21-15-19-3-1-2-4-22(19)27-21/h1-8,15H,9-14,16-17H2
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0.0500n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50390205
PNG
(CHEMBL2069863)
Show SMILES FCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C23H27FN2O2/c24-10-15-27-21-8-6-19(7-9-21)17-25-11-3-12-26(14-13-25)18-22-16-20-4-1-2-5-23(20)28-22/h1-2,4-9,16H,3,10-15,17-18H2
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0.100n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50390207
PNG
(CHEMBL2069865)
Show SMILES FCCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C24H29FN2O2/c25-11-3-16-28-22-9-7-20(8-10-22)18-26-12-4-13-27(15-14-26)19-23-17-21-5-1-2-6-24(21)29-23/h1-2,5-10,17H,3-4,11-16,18-19H2
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0.120n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073602
PNG
(CHEMBL3408973)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCCc2ccccc2)cc1
Show InChI InChI=1S/C28H32N4O2/c1-5-31(6-2)26(33)19-25-27(30-32-21(4)18-20(3)29-28(25)32)23-12-14-24(15-13-23)34-17-16-22-10-8-7-9-11-22/h7-15,18H,5-6,16-17,19H2,1-4H3
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0.130n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50390206
PNG
(CHEMBL2069864)
Show SMILES CCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C24H30N2O2/c1-2-16-27-22-10-8-20(9-11-22)18-25-12-5-13-26(15-14-25)19-23-17-21-6-3-4-7-24(21)28-23/h3-4,6-11,17H,2,5,12-16,18-19H2,1H3
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0.152n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50324100
PNG
(CHEMBL1214830 | N-((Benzofuran-2-yl)methyl)-N'-(4'...)
Show SMILES COc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C21H24N2O2/c1-24-19-8-6-17(7-9-19)15-22-10-12-23(13-11-22)16-20-14-18-4-2-3-5-21(18)25-20/h2-9,14H,10-13,15-16H2,1H3
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0.180n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50324097
PNG
(CHEMBL1214831 | N-(Benzofuran-2-ylmethyl)-N'-(4'-e...)
Show SMILES CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C22H26N2O2/c1-2-25-20-9-7-18(8-10-20)16-23-11-13-24(14-12-23)17-21-15-19-5-3-4-6-22(19)26-21/h3-10,15H,2,11-14,16-17H2,1H3
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0.180n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50390204
PNG
(CHEMBL2069862)
Show SMILES CCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C23H28N2O2/c1-2-26-21-10-8-19(9-11-21)17-24-12-5-13-25(15-14-24)18-22-16-20-6-3-4-7-23(20)27-22/h3-4,6-11,16H,2,5,12-15,17-18H2,1H3
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0.194n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50122293
PNG
(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
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0.200n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human TSPO


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
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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0.299n/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
Translocator protein


(Rattus norvegicus (rat))
BDBM50073596
PNG
(CHEMBL3408967)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCc2ccccc2F)cc1
Show InChI InChI=1S/C27H29FN4O2/c1-5-31(6-2)25(33)16-23-26(30-32-19(4)15-18(3)29-27(23)32)20-11-13-22(14-12-20)34-17-21-9-7-8-10-24(21)28/h7-15H,5-6,16-17H2,1-4H3
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0.310n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073597
PNG
(CHEMBL3408968)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCc2cccc(F)c2)cc1
Show InChI InChI=1S/C27H29FN4O2/c1-5-31(6-2)25(33)16-24-26(30-32-19(4)14-18(3)29-27(24)32)21-10-12-23(13-11-21)34-17-20-8-7-9-22(28)15-20/h7-15H,5-6,16-17H2,1-4H3
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0.470n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50390203
PNG
(CHEMBL2069861)
Show SMILES COc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C22H26N2O2/c1-25-20-9-7-18(8-10-20)16-23-11-4-12-24(14-13-23)17-21-15-19-5-2-3-6-22(19)26-21/h2-3,5-10,15H,4,11-14,16-17H2,1H3
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0.540n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50334158
PNG
(1'-benzyl-3-(2-fluoroethyl)-3H-spiro[[2]benzofuran...)
Show SMILES FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C21H24FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h1-9,20H,10-16H2
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0.590n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor by radioligand displacement assay


Bioorg Med Chem Lett 21: 6820-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.028
BindingDB Entry DOI: 10.7270/Q27S7P6B
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073600
PNG
(CHEMBL3408971)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C28H29F3N4O2/c1-5-34(6-2)25(36)16-24-26(33-35-19(4)14-18(3)32-27(24)35)21-10-12-23(13-11-21)37-17-20-8-7-9-22(15-20)28(29,30)31/h7-15H,5-6,16-17H2,1-4H3
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0.670n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50229594
PNG
(CHEMBL253597 | N-(2-methoxybenzyl)-N-(4-phenoxypyr...)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of rat TSPO


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073598
PNG
(CHEMBL3408969)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCc2ccc(F)cc2)cc1
Show InChI InChI=1S/C27H29FN4O2/c1-5-31(6-2)25(33)16-24-26(30-32-19(4)15-18(3)29-27(24)32)21-9-13-23(14-10-21)34-17-20-7-11-22(28)12-8-20/h7-15H,5-6,16-17H2,1-4H3
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0.770n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073591
PNG
(CHEMBL3408960)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OC2CCC2)cc1
Show InChI InChI=1S/C24H30N4O2/c1-5-27(6-2)22(29)15-21-23(26-28-17(4)14-16(3)25-24(21)28)18-10-12-20(13-11-18)30-19-8-7-9-19/h10-14,19H,5-9,15H2,1-4H3
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0.860n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50073588
PNG
(CHEMBL3408974)
Show SMILES CCN(CC)C(=O)[C@H]1CCCc2c1c1ccccc1n2CCF |r|
Show InChI InChI=1S/C19H25FN2O/c1-3-21(4-2)19(23)15-9-7-11-17-18(15)14-8-5-6-10-16(14)22(17)13-12-20/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3/t15-/m0/s1
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0.870n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
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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0.900n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate


Bioorg Med Chem Lett 21: 3622-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.098
BindingDB Entry DOI: 10.7270/Q2ZS2WTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Translocator protein


(Rattus norvegicus (rat))
BDBM50073595
PNG
(CHEMBL3408966)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C27H30N4O2/c1-5-30(6-2)25(32)17-24-26(29-31-20(4)16-19(3)28-27(24)31)22-12-14-23(15-13-22)33-18-21-10-8-7-9-11-21/h7-16H,5-6,17-18H2,1-4H3
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0.990n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(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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1n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEK cells


Bioorg Med Chem Lett 21: 3622-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.098
BindingDB Entry DOI: 10.7270/Q2ZS2WTH
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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1.03n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate


Bioorg Med Chem Lett 21: 3622-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.098
BindingDB Entry DOI: 10.7270/Q2ZS2WTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334458
PNG
(CHEMBL1643901 | N-(3-Fluorobenzyl)-N-methyl-8-amin...)
Show SMILES CN(Cc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:11:18:16:14.20,10:20:18.19:16,12:19:16:14.20,13:14:18.19:16|
Show InChI InChI=1S/C19H22FN/c1-21(8-9-3-2-4-10(20)5-9)19-16-12-7-13-15-11(12)6-14(16)17(15)18(13)19/h2-5,11-19H,6-8H2,1H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes


Bioorg Med Chem Lett 21: 38-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR
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 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
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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1.30n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate after 120 mins


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
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


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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


(Homo sapiens (Human))
BDBM50068454
PNG
(1-[2-(3-Methoxy-phenyl)-ethyl]-4-(3-phenyl-propyl)...)
Show SMILES COc1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
Show InChI InChI=1S/C22H30N2O/c1-25-22-11-5-9-21(19-22)12-14-24-17-15-23(16-18-24)13-6-10-20-7-3-2-4-8-20/h2-5,7-9,11,19H,6,10,12-18H2,1H3
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1.40n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to sigma1 receptor


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073599
PNG
(CHEMBL3408970)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCc2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C28H29F3N4O2/c1-5-34(6-2)25(36)16-23-26(33-35-19(4)15-18(3)32-27(23)35)20-11-13-22(14-12-20)37-17-21-9-7-8-10-24(21)28(29,30)31/h7-15H,5-6,16-17H2,1-4H3
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1.40n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073603
PNG
(CHEMBL3408963)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCC2CCC2)cc1
Show InChI InChI=1S/C25H32N4O2/c1-5-28(6-2)23(30)15-22-24(27-29-18(4)14-17(3)26-25(22)29)20-10-12-21(13-11-20)31-16-19-8-7-9-19/h10-14,19H,5-9,15-16H2,1-4H3
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1.40n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073592
PNG
(CHEMBL3408961)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C25H32N4O2/c1-5-28(6-2)23(30)16-22-24(27-29-18(4)15-17(3)26-25(22)29)19-11-13-21(14-12-19)31-20-9-7-8-10-20/h11-15,20H,5-10,16H2,1-4H3
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1.5n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073601
PNG
(CHEMBL3408972)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C28H29F3N4O2/c1-5-34(6-2)25(36)16-24-26(33-35-19(4)15-18(3)32-27(24)35)21-9-13-23(14-10-21)37-17-20-7-11-22(12-8-20)28(29,30)31/h7-15H,5-6,16-17H2,1-4H3
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1.60n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50324086
PNG
(CHEMBL1214893 | N-(Benzofuran-2-ylmethyl)-N'-(4'-(...)
Show SMILES FCCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C23H27FN2O2/c24-10-3-15-27-21-8-6-19(7-9-21)17-25-11-13-26(14-12-25)18-22-16-20-4-1-2-5-23(20)28-22/h1-2,4-9,16H,3,10-15,17-18H2
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1.61n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
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


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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)
Translocator protein


(Rattus norvegicus (rat))
BDBM50073604
PNG
(CHEMBL3408964)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCC2CCCC2)cc1
Show InChI InChI=1S/C26H34N4O2/c1-5-29(6-2)24(31)16-23-25(28-30-19(4)15-18(3)27-26(23)30)21-11-13-22(14-12-21)32-17-20-9-7-8-10-20/h11-15,20H,5-10,16-17H2,1-4H3
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2.10n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50124908
PNG
(CHEMBL159560 | N-(2-Methoxy-benzyl)-4-trifluoromet...)
Show SMILES COc1ccccc1CN=C(N)c1ccc(OC(F)(F)F)cc1 |w:9.9|
Show InChI InChI=1S/C16H15F3N2O2/c1-22-14-5-3-2-4-12(14)10-21-15(20)11-6-8-13(9-7-11)23-16(17,18)19/h2-9H,10H2,1H3,(H2,20,21)
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2.10n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry


Bioorg Med Chem Lett 24: 828-30 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.087
BindingDB Entry DOI: 10.7270/Q2XK8H20
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073589
PNG
(CHEMBL3408958)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OC(C)C)cc1
Show InChI InChI=1S/C23H30N4O2/c1-7-26(8-2)21(28)14-20-22(18-9-11-19(12-10-18)29-15(3)4)25-27-17(6)13-16(5)24-23(20)27/h9-13,15H,7-8,14H2,1-6H3
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2.20n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))
BDBM50073590
PNG
(CHEMBL3408959)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCC(C)C)cc1
Show InChI InChI=1S/C24H32N4O2/c1-7-27(8-2)22(29)14-21-23(26-28-18(6)13-17(5)25-24(21)28)19-9-11-20(12-10-19)30-15-16(3)4/h9-13,16H,7-8,14-15H2,1-6H3
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2.40n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50229594
PNG
(CHEMBL253597 | N-(2-methoxybenzyl)-N-(4-phenoxypyr...)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
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2.5n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human TSPO


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
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
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