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Compile Data Set for Download or QSAR

Found 418 hits with Last Name = 'christmann' and Initial = 'u'   
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
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50580818
PNG
(CHEMBL5087472)
Show SMILES CCC(=O)N(CC1(CC1)N1CCN(Cc2ccccc2)CC1)c1ccccc1
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 2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
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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 2.10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis

J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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 2.10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))		BDBM50077877
PNG
(CHEMBL3417042 | US9611229, 2)
Show SMILES Clc1ccc(cc1Cl)-n1cc(NCCN2CCCCC2)nn1
Show InChI InChI=1S/C15H19Cl2N5/c16-13-5-4-12(10-14(13)17)22-11-15(19-20-22)18-6-9-21-7-2-1-3-8-21/h4-5,10-11,18H,1-3,6-9H2
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 4.80n/an/an/an/an/an/an/an/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the 61-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. For...

US Patent US9611229 (2017)


BindingDB Entry DOI: 10.7270/Q2T155QS
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50580831
PNG
(CHEMBL5084344)
Show SMILES CCC(=O)N(CC1(CCOCC1)N1CCN(Cc2ccccc2)CC1)c1cccc(n1)C(F)(F)F
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 5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50077877
PNG
(CHEMBL3417042 | US9611229, 2)
Show SMILES Clc1ccc(cc1Cl)-n1cc(NCCN2CCCCC2)nn1
Show InChI InChI=1S/C15H19Cl2N5/c16-13-5-4-12(10-14(13)17)22-11-15(19-20-22)18-6-9-21-7-2-1-3-8-21/h4-5,10-11,18H,1-3,6-9H2
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 5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting

J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396404
PNG
(CHEMBL2170226)
Show SMILES Cc1cc(OCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H19Cl2N3O/c1-12-10-16(22-9-8-20-6-2-3-7-20)19-21(12)13-4-5-14(17)15(18)11-13/h4-5,10-11H,2-3,6-9H2,1H3
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 5.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396403
PNG
(CHEMBL2170227)
Show SMILES Cc1cc(OCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-9-21-7-3-2-4-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3
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 5.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50580827
PNG
(CHEMBL5081133)
Show SMILES CCC(=O)N(CC1(CC1)N1CCN(Cc2ccccc2)CC1)c1cccc(n1)C(F)(F)F
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 6n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50580832
PNG
(CHEMBL5089000)
Show SMILES CCC(=O)N(CC1(CCSCC1)N1CCN(Cc2ccccc2)CC1)c1cccc(n1)C(F)(F)F
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 6n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044725
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-methyl-piperaz...)
Show SMILES CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C13H18Cl2N2/c1-16-6-8-17(9-7-16)5-4-11-2-3-12(14)13(15)10-11/h2-3,10H,4-9H2,1H3
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 6.30n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50431064
PNG
(4-(3,4-Dichlorophenethyl)Morpholine | CHEMBL233878...)
Show SMILES Clc1ccc(CCN2CCOCC2)cc1Cl
Show InChI InChI=1S/C12H15Cl2NO/c13-11-2-1-10(9-12(11)14)3-4-15-5-7-16-8-6-15/h1-2,9H,3-8H2
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 6.30n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis

J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396381
PNG
(CHEMBL2170222)
Show SMILES Cc1cc(OCCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H23Cl2N3O/c1-14-12-18(24-11-5-4-10-22-8-2-3-9-22)21-23(14)15-6-7-16(19)17(20)13-15/h6-7,12-13H,2-5,8-11H2,1H3
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 6.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396380
PNG
(CHEMBL2170223)
Show SMILES Cc1cc(OCCCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O/c1-15-13-19(22-24(15)16-7-8-17(20)18(21)14-16)25-12-6-5-11-23-9-3-2-4-10-23/h7-8,13-14H,2-6,9-12H2,1H3
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 7.10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396373
PNG
(CHEMBL2170213)
Show SMILES CC(=O)C1CCN(CCOc2ccn(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C18H21Cl2N3O2/c1-13(24)14-4-7-22(8-5-14)10-11-25-18-6-9-23(21-18)15-2-3-16(19)17(20)12-15/h2-3,6,9,12,14H,4-5,7-8,10-11H2,1H3
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 7.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50580820
PNG
(CHEMBL5094913)
Show SMILES CCC(=O)N(Cc1ccccc1)CC1(CC1)N1CCN(Cc2ccccc2)CC1
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 8n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintil...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50580827
PNG
(CHEMBL5081133)
Show SMILES CCC(=O)N(CC1(CC1)N1CCN(Cc2ccccc2)CC1)c1cccc(n1)C(F)(F)F
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 8n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintil...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50580824
PNG
(CHEMBL5076404)
Show SMILES CCC(=O)N(CC1(CC1)N1CCN(Cc2ccccc2)CC1)c1ccccn1
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 8n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396364
PNG
(CHEMBL2170206)
Show SMILES COCCN(C)CCCCOc1ccn(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H23Cl2N3O2/c1-21(10-12-23-2)8-3-4-11-24-17-7-9-22(20-17)14-5-6-15(18)16(19)13-14/h5-7,9,13H,3-4,8,10-12H2,1-2H3
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 8.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396395
PNG
(CHEMBL2170237)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCN2CCOCC2)n1
Show InChI InChI=1S/C15H17Cl2N3O2/c16-13-2-1-12(11-14(13)17)20-4-3-15(18-20)22-10-7-19-5-8-21-9-6-19/h1-4,11H,5-10H2
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 8.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396401
PNG
(CHEMBL2170229)
Show SMILES CC1CCN(CCOc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C18H23Cl2N3O/c1-13-5-7-22(8-6-13)9-10-24-18-11-14(2)23(21-18)15-3-4-16(19)17(20)12-15/h3-4,11-13H,5-10H2,1-2H3
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 8.40n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396397
PNG
(CHEMBL2170235)
Show SMILES Cc1cc(OCCNC2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H23Cl2N3O/c1-13-11-18(24-10-9-21-14-5-3-2-4-6-14)22-23(13)15-7-8-16(19)17(20)12-15/h7-8,11-12,14,21H,2-6,9-10H2,1H3
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 8.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396391
PNG
(CHEMBL2170212)
Show SMILES CC1CCN(CCOc2ccn(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C17H21Cl2N3O/c1-13-4-7-21(8-5-13)10-11-23-17-6-9-22(20-17)14-2-3-15(18)16(19)12-14/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3
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 8.60n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))		BDBM50077891
PNG
(CHEMBL3417066 | US9611229, 12)
Show SMILES Clc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1Cl
Show InChI InChI=1S/C17H23Cl2N5/c18-15-6-5-14(11-16(15)19)12-24-13-17(21-22-24)20-7-10-23-8-3-1-2-4-9-23/h5-6,11,13,20H,1-4,7-10,12H2
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 8.70n/an/an/an/an/an/an/an/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the 61-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. For...

US Patent US9611229 (2017)


BindingDB Entry DOI: 10.7270/Q2T155QS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396392
PNG
(CHEMBL2170211)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCN2CCCCCC2)n1
Show InChI InChI=1S/C17H21Cl2N3O/c18-15-6-5-14(13-16(15)19)22-10-7-17(20-22)23-12-11-21-8-3-1-2-4-9-21/h5-7,10,13H,1-4,8-9,11-12H2
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 8.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50580821
PNG
(CHEMBL5089489)
Show SMILES CCC(=O)N(CC1(CC1)N1CCN(Cc2ccccc2)CC1)c1ccccc1O
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 9n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50580822
PNG
(CHEMBL5075502)
Show SMILES CCC(=O)N(CC1(CC1)N1CCN(Cc2ccccc2)CC1)c1ccccc1F
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 9n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50077891
PNG
(CHEMBL3417066 | US9611229, 12)
Show SMILES Clc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1Cl
Show InChI InChI=1S/C17H23Cl2N5/c18-15-6-5-14(11-16(15)19)12-24-13-17(21-22-24)20-7-10-23-8-3-1-2-4-9-23/h5-6,11,13,20H,1-4,7-10,12H2
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 9n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting

J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396402
PNG
(CHEMBL2170228)
Show SMILES Cc1cc(OCCN2CCCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H23Cl2N3O/c1-14-12-18(24-11-10-22-8-4-2-3-5-9-22)21-23(14)15-6-7-16(19)17(20)13-15/h6-7,12-13H,2-5,8-11H2,1H3
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 9.40n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396359
PNG
(CHEMBL2170055)
Show SMILES Cc1c(C)n(nc1OCCN1CCOCC1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O2/c1-12-13(2)22(14-3-4-15(18)16(19)11-14)20-17(12)24-10-7-21-5-8-23-9-6-21/h3-4,11H,5-10H2,1-2H3
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 9.40n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396335
PNG
(CHEMBL2170054)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(NCCN2CCCCC2)n1
Show InChI InChI=1S/C16H20Cl2N4/c17-14-5-4-13(12-15(14)18)22-10-6-16(20-22)19-7-11-21-8-2-1-3-9-21/h4-6,10,12H,1-3,7-9,11H2,(H,19,20)
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 9.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396384
PNG
(CHEMBL2170219)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCCN2CCCCC2)n1
Show InChI InChI=1S/C17H21Cl2N3O/c18-15-6-5-14(13-16(15)19)22-11-7-17(20-22)23-12-4-10-21-8-2-1-3-9-21/h5-7,11,13H,1-4,8-10,12H2
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 9.60n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396346
PNG
(CHEMBL2170068)
Show SMILES Cc1cc(OCCN2CCCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C20H23N3O/c1-16-14-20(24-13-12-22-10-4-5-11-22)21-23(16)19-9-8-17-6-2-3-7-18(17)15-19/h2-3,6-9,14-15H,4-5,10-13H2,1H3
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 9.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396378
PNG
(CHEMBL2170071)
Show SMILES CN1CCN(CCCCOc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C19H26Cl2N4O/c1-15-13-19(22-25(15)16-5-6-17(20)18(21)14-16)26-12-4-3-7-24-10-8-23(2)9-11-24/h5-6,13-14H,3-4,7-12H2,1-2H3
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 9.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396398
PNG
(CHEMBL2170234)
Show SMILES CCN(CC)CCOc1cc(C)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H21Cl2N3O/c1-4-20(5-2)8-9-22-16-10-12(3)21(19-16)13-6-7-14(17)15(18)11-13/h6-7,10-11H,4-5,8-9H2,1-3H3
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 9.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396335
PNG
(CHEMBL2170054)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(NCCN2CCCCC2)n1
Show InChI InChI=1S/C16H20Cl2N4/c17-14-5-4-13(12-15(14)18)22-10-6-16(20-22)19-7-11-21-8-2-1-3-9-21/h4-6,10,12H,1-3,7-9,11H2,(H,19,20)
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 10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting

J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396347
PNG
(CHEMBL2170067)
Show SMILES Cc1cc(OCCN2CCCCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C21H25N3O/c1-17-15-21(25-14-13-23-11-5-2-6-12-23)22-24(17)20-10-9-18-7-3-4-8-19(18)16-20/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3
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 10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50077886
PNG
(CHEMBL3417058 | US9611229, 9)
Show SMILES Clc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1Cl
Show InChI InChI=1S/C16H21Cl2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,12,19H,1-3,6-9,11H2
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 10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting

J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50580813
PNG
(CHEMBL5077038)
Show SMILES CC(C)(CNc1ccccc1)N1CCN(Cc2ccccc2)CC1
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 10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintil...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396368
PNG
(CHEMBL2170076)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCCCN2CCSCC2)n1
Show InChI InChI=1S/C17H21Cl2N3OS/c18-15-4-3-14(13-16(15)19)22-7-5-17(20-22)23-10-2-1-6-21-8-11-24-12-9-21/h3-5,7,13H,1-2,6,8-12H2
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 10.2n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))		BDBM50077886
PNG
(CHEMBL3417058 | US9611229, 9)
Show SMILES Clc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1Cl
Show InChI InChI=1S/C16H21Cl2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,12,19H,1-3,6-9,11H2
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 10.3n/an/an/an/an/an/an/an/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the 61-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. For...

US Patent US9611229 (2017)


BindingDB Entry DOI: 10.7270/Q2T155QS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396387
PNG
(CHEMBL2170217)
Show SMILES Cc1cc(OCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-4-9-21-7-2-3-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3
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 10.4n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))		BDBM314366
PNG
(N-(2-(azepan-1- yl)ethyl)-1-(1- adamantyl)-1H- 1,2...)
Show SMILES C(CN1CCCCCC1)Nc1cn(nn1)C12CC3CC(CC(C3)C1)C2 |TLB:22:21:16.17.18:24,THB:20:21:16:18.19.24|
Show InChI InChI=1S/C20H33N5/c1-2-4-7-24(6-3-1)8-5-21-19-15-25(23-22-19)20-12-16-9-17(13-20)11-18(10-16)14-20/h15-18,21H,1-14H2
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US Patent
 10.8n/an/an/an/an/an/an/an/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the 61-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. For...

US Patent US9611229 (2017)


BindingDB Entry DOI: 10.7270/Q2T155QS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396376
PNG
(CHEMBL2170225)
Show SMILES Cc1cc(OCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H19Cl2N3O2/c1-12-10-16(23-9-6-20-4-7-22-8-5-20)19-21(12)13-2-3-14(17)15(18)11-13/h2-3,10-11H,4-9H2,1H3
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 10.8n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396375
PNG
(CHEMBL2170231)
Show SMILES CN1CCN(CCOc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C17H22Cl2N4O/c1-13-11-17(24-10-9-22-7-5-21(2)6-8-22)20-23(13)14-3-4-15(18)16(19)12-14/h3-4,11-12H,5-10H2,1-2H3
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 11.1n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))		BDBM50077899
PNG
(CHEMBL3417052 | US9611229, 13)
Show SMILES Fc1cccc(c1)-n1cc(NCCN2CCCCCC2)nn1
Show InChI InChI=1S/C16H22FN5/c17-14-6-5-7-15(12-14)22-13-16(19-20-22)18-8-11-21-9-3-1-2-4-10-21/h5-7,12-13,18H,1-4,8-11H2
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US Patent
 11.7n/an/an/an/an/an/an/an/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the 61-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. For...

US Patent US9611229 (2017)


BindingDB Entry DOI: 10.7270/Q2T155QS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396372
PNG
(CHEMBL2170072)
Show SMILES CCN(CC)CCCCOc1cc(C)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H25Cl2N3O/c1-4-22(5-2)10-6-7-11-24-18-12-14(3)23(21-18)15-8-9-16(19)17(20)13-15/h8-9,12-13H,4-7,10-11H2,1-3H3
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 11.7n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50077899
PNG
(CHEMBL3417052 | US9611229, 13)
Show SMILES Fc1cccc(c1)-n1cc(NCCN2CCCCCC2)nn1
Show InChI InChI=1S/C16H22FN5/c17-14-6-5-7-15(12-14)22-13-16(19-20-22)18-8-11-21-9-3-1-2-4-10-21/h5-7,12-13,18H,1-4,8-11H2
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 12n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting

J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50370595
PNG
(OXYCODONE | Oxycontin | US1184575, oxycodone | US9...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |TLB:20:21:16.5.6:8.11.10,THB:22:21:16.5.6:8.11.10|
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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 12n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50580823
PNG
(CHEMBL5094899)
Show SMILES CCC(=O)N(CC1(CC1)N1CCN(Cc2ccccc2)CC1)c1cccc(F)c1
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 13n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintil...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00417
BindingDB Entry DOI: 10.7270/Q2HH6PX3
More data for this
Ligand-Target Pair
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