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Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'akehi' and Initial = 'm'   
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
Solute carrier family 22 member 1


(Mus musculus)
BDBM50367247
PNG
(QUININE | Quinamm | Quinsan | cid_3034034)
Show SMILES COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(Mus musculus)
BDBM50149890
PNG
(CHEMBL9324 | tetraethylammonium)
Show SMILES CC[N+](CC)(CC)CC
Show InChI InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
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n/an/a 540n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(Mus musculus)
BDBM50403559
PNG
(Brumetadina | CIMETIDINE)
Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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n/an/a 590n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Mus musculus)
BDBM50367247
PNG
(QUININE | Quinamm | Quinsan | cid_3034034)
Show SMILES COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Mus musculus)
BDBM50149890
PNG
(CHEMBL9324 | tetraethylammonium)
Show SMILES CC[N+](CC)(CC)CC
Show InChI InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(Mus musculus)
BDBM39344
PNG
(4-amino-N-[2-(diethylamino)ethyl]benzamide;hydroch...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Mus musculus)
BDBM50403559
PNG
(Brumetadina | CIMETIDINE)
Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(Mus musculus)
BDBM50026220
PNG
(2-hydroxy-N,N,N-trimethylethanaminium | CHEMBL2824...)
Show SMILES C[N+](C)(C)CCO
Show InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
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n/an/a 5.50E+4n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Mus musculus)
BDBM50026220
PNG
(2-hydroxy-N,N,N-trimethylethanaminium | CHEMBL2824...)
Show SMILES C[N+](C)(C)CCO
Show InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
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n/an/a 2.17E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Mus musculus)
BDBM39344
PNG
(4-amino-N-[2-(diethylamino)ethyl]benzamide;hydroch...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
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n/an/a 3.12E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(Mus musculus)
BDBM50420177
PNG
(NICOTINYL METHYLAMIDE)
Show SMILES CNC(=O)c1cccnc1
Show InChI InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
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n/an/a 7.34E+6n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Mus musculus)
BDBM50420177
PNG
(NICOTINYL METHYLAMIDE)
Show SMILES CNC(=O)c1cccnc1
Show InChI InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
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n/an/a 1.37E+7n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes


Biochem Biophys Res Commun 296: 644-50 (2002)


Article DOI: 10.1016/s0006-291x(02)00926-9
BindingDB Entry DOI: 10.7270/Q2P84D6R
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50086256
PNG
(CHEMBL3425764)
Show SMILES CCN(c1ccc(C(C)C)c(OCC(C)CF)c1)c1ccc(cn1)C(O)=O
Show InChI InChI=1S/C21H27FN2O3/c1-5-24(20-9-6-16(12-23-20)21(25)26)17-7-8-18(14(2)3)19(10-17)27-13-15(4)11-22/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,25,26)
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n/an/an/an/a 12n/an/an/an/a



Okayama University Graduate School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated for 18 hrs by luciferase reporter gene assay


ACS Med Chem Lett 6: 334-8 (2015)


Article DOI: 10.1021/ml500511m
BindingDB Entry DOI: 10.7270/Q25T3N7K
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50086255
PNG
(CHEMBL3425765)
Show SMILES CCN(c1ccc(OCC(C)C)c(c1)C(C)C)c1ccc(cn1)C(O)=O
Show InChI InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-19(26-13-14(2)3)18(11-17)15(4)5/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)
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n/an/an/an/a 169n/an/an/an/a



Okayama University Graduate School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated for 18 hrs by luciferase reporter gene assay


ACS Med Chem Lett 6: 334-8 (2015)


Article DOI: 10.1021/ml500511m
BindingDB Entry DOI: 10.7270/Q25T3N7K
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50086254
PNG
(CHEMBL3425828)
Show SMILES CCN(c1ccc(OCC(C)CF)c(c1)C(C)C)c1ccc(cn1)C(O)=O
Show InChI InChI=1S/C21H27FN2O3/c1-5-24(20-9-6-16(12-23-20)21(25)26)17-7-8-19(18(10-17)14(2)3)27-13-15(4)11-22/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,25,26)
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n/an/an/an/a 450n/an/an/an/a



Okayama University Graduate School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated for 18 hrs by luciferase reporter gene assay


ACS Med Chem Lett 6: 334-8 (2015)


Article DOI: 10.1021/ml500511m
BindingDB Entry DOI: 10.7270/Q25T3N7K
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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n/an/an/an/a 20n/an/an/an/a



Okayama University Graduate School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated for 18 hrs by luciferase reporter gene assay


ACS Med Chem Lett 6: 334-8 (2015)


Article DOI: 10.1021/ml500511m
BindingDB Entry DOI: 10.7270/Q25T3N7K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50339081
PNG
(6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nico...)
Show SMILES CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c1ccc(cn1)C(O)=O
Show InChI InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-18(15(4)5)19(11-17)26-13-14(2)3/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)
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n/an/an/an/a 19n/an/an/an/a



Okayama University Graduate School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated for 18 hrs by luciferase reporter gene assay


ACS Med Chem Lett 6: 334-8 (2015)


Article DOI: 10.1021/ml500511m
BindingDB Entry DOI: 10.7270/Q25T3N7K
More data for this
Ligand-Target Pair