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Compile Data Set for Download or QSAR

Found 14 hits from Deutsches Krebsforschungszentrum   
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
Multidrug resistance-associated protein 1


(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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600n/an/an/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicle from MRP1-expressing HeLa cells


Cancer Res 56: 988-94 (1996)


BindingDB Entry DOI: 10.7270/Q2Q81FCK
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50420230
PNG
(CHEMBL2074750)
Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)OC2OC([C@H](O)C(O)C2O)C(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C
Show InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32?,33?,34-,35+,36?,37?,38?,39?,44?,45-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in bile canalicular membranes from Wistar rat


Biochem J 327: 305-10 (1997)


Article DOI: 10.1042/bj3270305
BindingDB Entry DOI: 10.7270/Q2ZP47D0
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50420229
PNG
(CHEMBL2074720)
Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C
Show InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32?,33-,34?,35?,39+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in bile canalicular membranes from Wistar rat


Biochem J 327: 305-10 (1997)


Article DOI: 10.1042/bj3270305
BindingDB Entry DOI: 10.7270/Q2ZP47D0
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50420221
PNG
(CHEMBL325447)
Show SMILES CCCCC\C=C/C\C=C/C=C/C=C/[C@H](SC[C@H](NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)CCCC(O)=O
Show InChI InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22?,23-,24?,25-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Naf-GlcA uptake (Naf-GlcA: 0.1 uM) in bile canalicular membrane vesicles of Wistar rat


Biochem Pharmacol 48: 1113-20 (1994)


Article DOI: 10.1016/0006-2952(94)90147-3
BindingDB Entry DOI: 10.7270/Q2V1262V
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens)
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3B expressed in baculovirus-insect cell system by scintillation counting


Bioorg Med Chem 18: 822-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.050
BindingDB Entry DOI: 10.7270/Q2CF9Q69
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50420229
PNG
(CHEMBL2074720)
Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C
Show InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32?,33-,34?,35?,39+/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in HepG2 cells


Biochem J 327: 305-10 (1997)


Article DOI: 10.1042/bj3270305
BindingDB Entry DOI: 10.7270/Q2ZP47D0
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50420230
PNG
(CHEMBL2074750)
Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)OC2OC([C@H](O)C(O)C2O)C(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C
Show InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32?,33?,34-,35+,36?,37?,38?,39?,44?,45-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in HepG2 cells


Biochem J 327: 305-10 (1997)


Article DOI: 10.1042/bj3270305
BindingDB Entry DOI: 10.7270/Q2ZP47D0
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50420229
PNG
(CHEMBL2074720)
Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C
Show InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32?,33-,34?,35?,39+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in membrane vesicle from MRP1-expressing HeLa cells


Biochem J 327: 305-10 (1997)


Article DOI: 10.1042/bj3270305
BindingDB Entry DOI: 10.7270/Q2ZP47D0
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50420230
PNG
(CHEMBL2074750)
Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)OC2OC([C@H](O)C(O)C2O)C(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C
Show InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32?,33?,34-,35+,36?,37?,38?,39?,44?,45-/m1/s1
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n/an/a 750n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in membrane vesicle from MRP1-expressing HeLa cells


Biochem J 327: 305-10 (1997)


Article DOI: 10.1042/bj3270305
BindingDB Entry DOI: 10.7270/Q2ZP47D0
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in baculovirus-insect cell system by scintillation counting


Bioorg Med Chem 18: 822-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.050
BindingDB Entry DOI: 10.7270/Q2CF9Q69
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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n/an/a 1.20E+4n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Naf-GlcA uptake (Naf-GlcA: 0.1 uM) in bile canalicular membrane vesicles of Wistar rat


Biochem Pharmacol 48: 1113-20 (1994)


Article DOI: 10.1016/0006-2952(94)90147-3
BindingDB Entry DOI: 10.7270/Q2V1262V
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens)
BDBM11979
PNG
(5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...)
Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O
Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3B expressed in baculovirus-insect cell system by scintillation counting


Bioorg Med Chem 18: 822-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.050
BindingDB Entry DOI: 10.7270/Q2CF9Q69
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM11979
PNG
(5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...)
Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O
Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)
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n/an/a 9.20E+4n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in baculovirus-insect cell system by scintillation counting


Bioorg Med Chem 18: 822-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.050
BindingDB Entry DOI: 10.7270/Q2CF9Q69
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50308983
PNG
(2-(4-bromo-2-(4-(carboxymethoxy)benzoyl)phenoxy)ac...)
Show SMILES OC(=O)COc1ccc(cc1)C(=O)c1cc(Br)ccc1OCC(O)=O
Show InChI InChI=1S/C17H13BrO7/c18-11-3-6-14(25-9-16(21)22)13(7-11)17(23)10-1-4-12(5-2-10)24-8-15(19)20/h1-7H,8-9H2,(H,19,20)(H,21,22)
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n/an/a 2.12E+5n/an/an/an/an/an/a



Deutsches Krebsforschungszentrum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in baculovirus-insect cell system by scintillation counting


Bioorg Med Chem 18: 822-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.050
BindingDB Entry DOI: 10.7270/Q2CF9Q69
More data for this
Ligand-Target Pair