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Compile Data Set for Download or QSAR

Found 30 hits of ki data for polymerid = 50006111,7529   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Canalicular multispecific organic anion transporter 1


(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
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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50420182
PNG
(CHEMBL2074650)
Show SMILES C[C@@H]1C[C@@H](C)OP(=O)(O1)c1c(C)nc(C)c(C(=O)OCCN2CCN(CC2)C(c2ccccc2)c2ccccc2)c1-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C38H43N4O7P/c1-26-24-27(2)49-50(46,48-26)37-29(4)39-28(3)34(35(37)32-16-11-17-33(25-32)42(44)45)38(43)47-23-22-40-18-20-41(21-19-40)36(30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-17,25-27,36H,18-24H2,1-4H3/t26-,27-/m1/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Kagoshima University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from MRP2-expressing LLC PK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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4.70E+3n/an/an/an/an/an/an/an/a



Kagoshima University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from MRP2-expressing LLC PK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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8.11E+3n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(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
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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM86671
PNG
(CAS_60719 | MK 571 | NSC_60719)
Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)
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Article
PubMed
8.50E+3n/an/an/an/an/an/an/an/a



German Cancer Research Center

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 549-56 (2005)

More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50391008
PNG
(CHEMBL2074711)
Show SMILES CC1CN(CCN1)c1cc2n(cc(C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(=O)c2c(C)c1F)C1CC1
Show InChI InChI=1S/C25H30FN3O9/c1-10-8-28(6-5-27-10)15-7-14-16(11(2)17(15)26)18(30)13(9-29(14)12-3-4-12)24(36)38-25-21(33)19(31)20(32)22(37-25)23(34)35/h7,9-10,12,19-22,25,27,31-33H,3-6,8H2,1-2H3,(H,34,35)/t10?,19-,20-,21+,22-,25-/m0/s1
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9.20E+3n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50001285
PNG
((E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(...)
Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
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1.31E+4n/an/an/an/an/an/an/an/a



Kagoshima University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from MRP2-expressing LLC PK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50391004
PNG
(CHEMBL213947)
Show SMILES N[C@@H](CCC(=O)N[C@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10+/m0/s1
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2.58E+4n/an/an/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Temocaprilat uptake in bile canalicular membrane vesicles from SD rat


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50001285
PNG
((E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(...)
Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
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2.64E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50390978
PNG
(VALSPODAR)
Show SMILES C\C=C\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C
Show InChI InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1
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2.89E+4n/an/an/an/an/an/an/an/a



Kagoshima University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from MRP2-expressing LLC PK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50391004
PNG
(CHEMBL213947)
Show SMILES N[C@@H](CCC(=O)N[C@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10+/m0/s1
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3.45E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of 5-methyltetrahydrofolate uptake in bile canalicular membrane vesicles from SD rat


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(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
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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50368352
PNG
(Cerubidine | DAUNORUBICIN)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
Show InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
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4.94E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(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
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


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(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
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


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(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
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


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(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


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50420238
PNG
(CHEMBL156)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m1/s1
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9.28E+4n/an/an/an/an/an/an/an/a



Toho University School of Pharmaceutical Sciences

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50391007
PNG
(LEVOMEFOLIC ACID | LMSR)
Show SMILES CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12
Show InChI InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
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1.21E+5n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM20688
PNG
((3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
Show InChI InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
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1.72E+5n/an/an/an/an/an/an/an/a



Toho University School of Pharmaceutical Sciences

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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2.36E+5n/an/an/an/an/an/an/an/a



Toho University School of Pharmaceutical Sciences

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM18754
PNG
((2S)-2-[(4-{11-amino-13-oxo-2,4,8,10,12-pentaazatr...)
Show SMILES Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Show InChI InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12?,13-/m0/s1
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2.69E+5n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50017712
PNG
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)
Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
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2.95E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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3.26E+5n/an/an/an/an/an/an/an/a



Toho University School of Pharmaceutical Sciences

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50024710
PNG
(2-(4-Carboxymethyl-5-oxo-2-thiophen-2-yl-[1,4]thia...)
Show SMILES OC(=O)CN1C[C@H](SC[C@H](N[C@@H](CCc2ccccc2)C(O)=O)C1=O)c1cccs1
Show InChI InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1
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3.43E+5n/an/an/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50391006
PNG
(CHEMBL2074655)
Show SMILES Nc1nc2NC[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12+/m1/s1
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3.58E+5n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50127140
PNG
((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12
Show InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
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7.56E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50139772
PNG
(22-oxovincaleukoblastine | leurocristine | vincris...)
Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Show InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
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8.02E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Citation and Details
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50117924
PNG
(1-Cyclopropyl-6-fluoro-5-methyl-7-(3-methyl-pipera...)
Show SMILES CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2c(C)c1F)C1CC1
Show InChI InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)
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1.89E+6n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair