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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50042602   
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
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/a 193n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 223n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50428352
PNG
(CHEMBL2331721)
Show SMILES COCCOCCOCCOc1cc2CN(Cc3ccc(cc3)-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)CCc2cc1OC
Show InChI InChI=1S/C42H45N3O8/c1-48-18-19-51-20-21-52-22-23-53-40-26-34-28-45(17-16-33(34)25-39(40)49-2)27-29-8-10-30(11-9-29)32-12-14-35(42(47)50-3)38(24-32)44-41(46)37-15-13-31-6-4-5-7-36(31)43-37/h4-15,24-26H,16-23,27-28H2,1-3H3,(H,44,46)
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n/an/a 1.23E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50428349
PNG
(CHEMBL2331726)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ncccc2c1)-c1ccc(CN2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C34H29N3O3/c1-40-34(39)30-14-12-26(20-32(30)36-33(38)28-13-15-31-27(19-28)7-4-17-35-31)25-10-8-23(9-11-25)21-37-18-16-24-5-2-3-6-29(24)22-37/h2-15,17,19-20H,16,18,21-22H2,1H3,(H,36,38)
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n/an/a 4.49E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50428348
PNG
(CHEMBL2331715)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(cc3)-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)CCc2cc1OC
Show InChI InChI=1S/C43H47N3O8/c1-49-20-21-52-22-23-53-24-25-54-41-28-35-29-46(19-17-34(35)27-40(41)50-2)18-16-30-8-10-31(11-9-30)33-12-14-36(43(48)51-3)39(26-33)45-42(47)38-15-13-32-6-4-5-7-37(32)44-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,47)
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n/an/a 5.42E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50428347
PNG
(CHEMBL2331716)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(cc3)-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)Cc2cc1OCCOCCOCCOC
Show InChI InChI=1S/C49H59N3O11/c1-55-20-22-58-24-26-60-28-30-62-46-33-40-17-19-52(35-41(40)34-47(46)63-31-29-61-27-25-59-23-21-56-2)18-16-36-8-10-37(11-9-36)39-12-14-42(49(54)57-3)45(32-39)51-48(53)44-15-13-38-6-4-5-7-43(38)50-44/h4-15,32-34H,16-31,35H2,1-3H3,(H,51,53)
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n/an/a 5.99E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50428346
PNG
(CHEMBL2331718)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ncccc2c1)-c1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C36H33N3O5/c1-42-33-19-26-14-16-39(22-29(26)20-34(33)43-2)21-23-6-8-24(9-7-23)25-10-12-30(36(41)44-3)32(18-25)38-35(40)28-11-13-31-27(17-28)5-4-15-37-31/h4-13,15,17-20H,14,16,21-22H2,1-3H3,(H,38,40)
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n/an/a 1.09E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50428345
PNG
(CHEMBL2331720)
Show SMILES COCCOCCOCCOc1cc2CCN(Cc3ccc(cc3)-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)Cc2cc1OC
Show InChI InChI=1S/C42H45N3O8/c1-48-17-18-51-19-20-52-21-22-53-40-25-32-14-16-45(28-35(32)26-39(40)49-2)27-29-6-8-30(9-7-29)31-10-12-36(42(47)50-3)38(24-31)44-41(46)34-11-13-37-33(23-34)5-4-15-43-37/h4-13,15,23-26H,14,16-22,27-28H2,1-3H3,(H,44,46)
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair