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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'goralski' and Initial = 'kb'   
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


(RAT)
BDBM50420192
PNG
(CHEMBL2074851)
Show SMILES CC[n+]1c(CC2C=C(C)N=C(N2C)c2ccccc2)ccc2ccccc12 |c:9,t:6|
Show InChI InChI=1S/C24H26N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-16,22H,4,17H2,1-3H3/q+1
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n/an/a 400n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the presence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(RAT)
BDBM50420192
PNG
(CHEMBL2074851)
Show SMILES CC[n+]1c(CC2C=C(C)N=C(N2C)c2ccccc2)ccc2ccccc12 |c:9,t:6|
Show InChI InChI=1S/C24H26N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-16,22H,4,17H2,1-3H3/q+1
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n/an/a 450n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(RAT)
BDBM50367247
PNG
(QUININE | Quinamm | Quinsan | cid_3034034)
Show SMILES COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |THB:20:19:12.13:16.15,10:12:19.18:16.15|
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 900n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the presence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(RAT)
BDBM50420192
PNG
(CHEMBL2074851)
Show SMILES CC[n+]1c(CC2C=C(C)N=C(N2C)c2ccccc2)ccc2ccccc12 |c:9,t:6|
Show InChI InChI=1S/C24H26N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-16,22H,4,17H2,1-3H3/q+1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the presence of bicarbonate) (TEA: 20 uM) in OCT2-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(RAT)
BDBM50367247
PNG
(QUININE | Quinamm | Quinsan | cid_3034034)
Show SMILES COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |THB:20:19:12.13:16.15,10:12:19.18:16.15|
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 1.10E+3n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(RAT)
BDBM50420192
PNG
(CHEMBL2074851)
Show SMILES CC[n+]1c(CC2C=C(C)N=C(N2C)c2ccccc2)ccc2ccccc12 |c:9,t:6|
Show InChI InChI=1S/C24H26N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-16,22H,4,17H2,1-3H3/q+1
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT2-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(RAT)
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 7.00E+3n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the presence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(RAT)
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 1.20E+4n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(RAT)
BDBM50367247
PNG
(QUININE | Quinamm | Quinsan | cid_3034034)
Show SMILES COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |THB:20:19:12.13:16.15,10:12:19.18:16.15|
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 1.30E+4n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the presence of bicarbonate) (TEA: 20 uM) in OCT2-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(RAT)
BDBM50420192
PNG
(CHEMBL2074851)
Show SMILES CC[n+]1c(CC2C=C(C)N=C(N2C)c2ccccc2)ccc2ccccc12 |c:9,t:6|
Show InChI InChI=1S/C24H26N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-16,22H,4,17H2,1-3H3/q+1
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Amantadine uptake (in the presence of bicarbonate) (Amantadine: 10 uM) in OCT2-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(RAT)
BDBM50367247
PNG
(QUININE | Quinamm | Quinsan | cid_3034034)
Show SMILES COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |THB:20:19:12.13:16.15,10:12:19.18:16.15|
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 3.80E+4n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT2-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(RAT)
BDBM50420192
PNG
(CHEMBL2074851)
Show SMILES CC[n+]1c(CC2C=C(C)N=C(N2C)c2ccccc2)ccc2ccccc12 |c:9,t:6|
Show InChI InChI=1S/C24H26N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-16,22H,4,17H2,1-3H3/q+1
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n/an/a 8.90E+4n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Amantadine uptake (in the presence of bicarbonate) (Amantadine: 10 uM) in OCT1-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(RAT)
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 9.00E+4n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the presence of bicarbonate) (TEA: 20 uM) in OCT2-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(RAT)
BDBM50420192
PNG
(CHEMBL2074851)
Show SMILES CC[n+]1c(CC2C=C(C)N=C(N2C)c2ccccc2)ccc2ccccc12 |c:9,t:6|
Show InChI InChI=1S/C24H26N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-16,22H,4,17H2,1-3H3/q+1
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Amantadine uptake (in the presence of bicarbonate) (Amantadine: 10 uM) in OCT1-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(RAT)
BDBM50420192
PNG
(CHEMBL2074851)
Show SMILES CC[n+]1c(CC2C=C(C)N=C(N2C)c2ccccc2)ccc2ccccc12 |c:9,t:6|
Show InChI InChI=1S/C24H26N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-16,22H,4,17H2,1-3H3/q+1
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Amantadine uptake (in the presence of bicarbonate) (Amantadine: 10 uM) in OCT2-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(RAT)
BDBM50033369
PNG
(AMANTADINE | CHEMBL660 | SYMADINE | SYMMETREL)
Show SMILES NC12CC3CC(CC(C3)C1)C2 |THB:6:5:2:8.7.9,6:7:4.5.10:2,9:7:4:10.1.2,9:1:4:8.6.7,0:1:4:8.6.7|
Show InChI InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
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n/an/a 2.10E+5n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the presence of bicarbonate) (TEA: 20 uM) in OCT2-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(RAT)
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 2.15E+5n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT2-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(RAT)
BDBM50033369
PNG
(AMANTADINE | CHEMBL660 | SYMADINE | SYMMETREL)
Show SMILES NC12CC3CC(CC(C3)C1)C2 |THB:6:5:2:8.7.9,6:7:4.5.10:2,9:7:4:10.1.2,9:1:4:8.6.7,0:1:4:8.6.7|
Show InChI InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
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n/an/a 2.80E+5n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(RAT)
BDBM50033369
PNG
(AMANTADINE | CHEMBL660 | SYMADINE | SYMMETREL)
Show SMILES NC12CC3CC(CC(C3)C1)C2 |THB:6:5:2:8.7.9,6:7:4.5.10:2,9:7:4:10.1.2,9:1:4:8.6.7,0:1:4:8.6.7|
Show InChI InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
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n/an/a 2.90E+5n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT2-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(RAT)
BDBM50033369
PNG
(AMANTADINE | CHEMBL660 | SYMADINE | SYMMETREL)
Show SMILES NC12CC3CC(CC(C3)C1)C2 |THB:6:5:2:8.7.9,6:7:4.5.10:2,9:7:4:10.1.2,9:1:4:8.6.7,0:1:4:8.6.7|
Show InChI InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
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Article
PubMed
n/an/a 5.00E+5n/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (in the presence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells


J Pharmacol Exp Ther 303: 959-68 (2002)


Article DOI: 10.1124/jpet.102.038885
BindingDB Entry DOI: 10.7270/Q28W3FTB
More data for this
Ligand-Target Pair