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PubMed code 9918561

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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
ATP-binding cassette sub-family C member 2


(Rattus norvegicus)		BDBM50390982
PNG
(CHEMBL2075008)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2C[C@@H](CN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)OC(=O)C(N)CCCN=C(N)N)C(C)C |r,wU:4.3,19.20,12.16,14.44,wD:8.56,27.28,(9.19,-39.83,;10.55,-39.1,;10.59,-37.55,;11.86,-39.89,;13.22,-39.16,;14.7,-39.59,;14.82,-41.13,;13.63,-42.13,;16.32,-41.51,;17.17,-40.22,;18.68,-40.53,;19.24,-41.97,;19.39,-39.44,;20.86,-39.32,;21.19,-37.88,;19.94,-37.09,;18.81,-38.08,;19.47,-36.23,;20.74,-35.73,;18.31,-35.5,;18.35,-33.96,;19.71,-33.24,;21.07,-34.17,;19.77,-31.69,;16.89,-36.09,;15.86,-34.94,;16.19,-33.44,;14.45,-35.54,;13.15,-34.72,;13.09,-33.18,;14.51,-32.59,;14.38,-31.06,;12.88,-30.69,;12.15,-29.34,;10.61,-29.3,;9.8,-30.62,;10.54,-31.97,;12.08,-32.01,;14.58,-37.08,;13.15,-37.64,;11.84,-36.81,;22.61,-37.29,;23.95,-38.06,;23.95,-39.6,;25.28,-37.29,;26.61,-38.06,;25.28,-35.75,;26.61,-34.98,;26.61,-33.44,;27.95,-32.67,;27.95,-31.13,;29.28,-30.36,;26.61,-30.36,;17.07,-42.86,;16.29,-44.18,;18.62,-42.87,)|
Show InChI InChI=1S/C37H54N10O9/c1-18(2)12-25-31(50)43-26(13-20-16-42-24-10-6-5-8-22(20)24)32(51)45-27(15-29(48)49)35(54)47-17-21(56-36(55)23(38)9-7-11-41-37(39)40)14-28(47)33(52)46-30(19(3)4)34(53)44-25/h5-6,8,10,16,18-19,21,23,25-28,30,42H,7,9,11-15,17,38H2,1-4H3,(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,48,49)(H4,39,40,41)/t21-,23?,25-,26+,27-,28-,30+/m0/s1
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 1.01E+3n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat

J Pharmacol Exp Ther 288: 575-81 (1999)


BindingDB Entry DOI: 10.7270/Q24T6KF8
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Rattus norvegicus)		BDBM50390985
PNG
(CHEMBL2074707)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/t29-,30?,31+/m0/s1
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 8.32E+3n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat

J Pharmacol Exp Ther 288: 575-81 (1999)


BindingDB Entry DOI: 10.7270/Q24T6KF8
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Rattus norvegicus)		BDBM50390987
PNG
(CHEMBL2074660)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)CC(O)=O |r|
Show InChI InChI=1S/C28H41N5O5/c1-18(2)14-23(32-28(38)33-12-8-4-5-9-13-33)27(37)31-24(26(36)30-19(3)15-25(34)35)16-20-17-29-22-11-7-6-10-21(20)22/h6-7,10-11,17-19,23-24,29H,4-5,8-9,12-16H2,1-3H3,(H,30,36)(H,31,37)(H,32,38)(H,34,35)/t19?,23-,24+/m0/s1
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 4.00E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat

J Pharmacol Exp Ther 288: 575-81 (1999)


BindingDB Entry DOI: 10.7270/Q24T6KF8
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Rattus norvegicus)		BDBM50390983
PNG
(CHEMBL2074699)
Show SMILES COC(=O)n1cc(C[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC2=O)C(C)C)c2ccccc12 |r|
Show InChI InChI=1S/C33H44N6O9/c1-17(2)13-21-28(42)34-22(14-19-16-39(33(47)48-5)24-10-7-6-9-20(19)24)29(43)36-23(15-26(40)41)32(46)38-12-8-11-25(38)30(44)37-27(18(3)4)31(45)35-21/h6-7,9-10,16-18,21-23,25,27H,8,11-15H2,1-5H3,(H,34,42)(H,35,45)(H,36,43)(H,37,44)(H,40,41)/t21-,22+,23-,25-,27+/m0/s1
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 5.41E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat

J Pharmacol Exp Ther 288: 575-81 (1999)


BindingDB Entry DOI: 10.7270/Q24T6KF8
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Rattus norvegicus)		BDBM50390984
PNG
(CHEMBL2074702)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1cccs1 |r|
Show InChI InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m0/s1
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 6.55E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat

J Pharmacol Exp Ther 288: 575-81 (1999)


BindingDB Entry DOI: 10.7270/Q24T6KF8
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Rattus norvegicus)		BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C |r|
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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 8.41E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of BQ-485 uptake in bile canalicular membrane vesicles from SD rat

J Pharmacol Exp Ther 288: 575-81 (1999)


BindingDB Entry DOI: 10.7270/Q24T6KF8
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Rattus norvegicus)		BDBM50390986
PNG
(CHEMBL2074710)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCC(OC(=O)[C@H](CCCCN)N(C)C)N2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C39H58N8O9/c1-21(2)17-26-34(50)42-27(18-23-20-41-25-12-8-7-11-24(23)25)35(51)44-28(19-32(48)49)38(54)47-29(36(52)45-33(22(3)4)37(53)43-26)14-15-31(47)56-39(55)30(46(5)6)13-9-10-16-40/h7-8,11-12,20-22,26-31,33,41H,9-10,13-19,40H2,1-6H3,(H,42,50)(H,43,53)(H,44,51)(H,45,52)(H,48,49)/t26-,27+,28+,29-,30-,31?,33+/m0/s1
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 8.54E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat

J Pharmacol Exp Ther 288: 575-81 (1999)


BindingDB Entry DOI: 10.7270/Q24T6KF8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%