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Compile Data Set for Download or QSAR

Found 236 hits with Last Name = 'tao' and Initial = 'j'   
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))
BDBM50115973
PNG
(CHEMBL3612151)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1\C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24+
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120n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115974
PNG
(CHEMBL3612170)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1/C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24-
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120n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115978
PNG
(CHEMBL3612172)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1/C(=O)Nc2ccc(Cl)cc12
Show InChI InChI=1S/C28H32ClN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24-
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220n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115977
PNG
(CHEMBL3612153)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1\C(=O)Nc2ccc(Cl)cc12
Show InChI InChI=1S/C28H32ClN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24+
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220n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115972
PNG
(CHEMBL3612169)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1/C(=O)Nc2ccc(C)cc12
Show InChI InChI=1S/C29H35N3O5S/c1-7-31(8-2)12-9-13-32-28(34)24(17-19-15-22(35-4)26(37-6)23(16-19)36-5)38-29(32)25-20-14-18(3)10-11-21(20)30-27(25)33/h10-11,14-17H,7-9,12-13H2,1-6H3,(H,30,33)/b24-17-,29-25-
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320n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115971
PNG
(CHEMBL3612150)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1\C(=O)Nc2ccc(C)cc12
Show InChI InChI=1S/C29H35N3O5S/c1-7-31(8-2)12-9-13-32-28(34)24(17-19-15-22(35-4)26(37-6)23(16-19)36-5)38-29(32)25-20-14-18(3)10-11-21(20)30-27(25)33/h10-11,14-17H,7-9,12-13H2,1-6H3,(H,30,33)/b24-17-,29-25+
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320n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115976
PNG
(CHEMBL3612171)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1/C(=O)Nc2cc(F)ccc12
Show InChI InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-10-9-18(29)16-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24-
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470n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115975
PNG
(CHEMBL3612152)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1\C(=O)Nc2cc(F)ccc12
Show InChI InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-10-9-18(29)16-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24+
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470n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116014
PNG
(CHEMBL3612160)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1/C(=O)Nc2ccccc12
Show InChI InChI=1S/C26H27N3O4S/c1-3-28(4-2)12-7-13-29-25(31)22(15-17-10-11-20-21(14-17)33-16-32-20)34-26(29)23-18-8-5-6-9-19(18)27-24(23)30/h5-6,8-11,14-15H,3-4,7,12-13,16H2,1-2H3,(H,27,30)/b22-15-,26-23-
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480n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116013
PNG
(CHEMBL3612141)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1\C(=O)Nc2ccccc12
Show InChI InChI=1S/C26H27N3O4S/c1-3-28(4-2)12-7-13-29-25(31)22(15-17-10-11-20-21(14-17)33-16-32-20)34-26(29)23-18-8-5-6-9-19(18)27-24(23)30/h5-6,8-11,14-15H,3-4,7,12-13,16H2,1-2H3,(H,27,30)/b22-15-,26-23+
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480n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115962
PNG
(CHEMBL3612149)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1\C(=O)Nc2ccccc12
Show InChI InChI=1S/C28H33N3O5S/c1-6-30(7-2)13-10-14-31-27(33)23(17-18-15-21(34-3)25(36-5)22(16-18)35-4)37-28(31)24-19-11-8-9-12-20(19)29-26(24)32/h8-9,11-12,15-17H,6-7,10,13-14H2,1-5H3,(H,29,32)/b23-17-,28-24+
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730n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115968
PNG
(CHEMBL3612168)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1/C(=O)Nc2ccccc12
Show InChI InChI=1S/C28H33N3O5S/c1-6-30(7-2)13-10-14-31-27(33)23(17-18-15-21(34-3)25(36-5)22(16-18)35-4)37-28(31)24-19-11-8-9-12-20(19)29-26(24)32/h8-9,11-12,15-17H,6-7,10,13-14H2,1-5H3,(H,29,32)/b23-17-,28-24-
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730n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116015
PNG
(CHEMBL3612142)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1\C(=O)Nc2ccc(C)cc12
Show InChI InChI=1S/C27H29N3O4S/c1-4-29(5-2)11-6-12-30-26(32)23(15-18-8-10-21-22(14-18)34-16-33-21)35-27(30)24-19-13-17(3)7-9-20(19)28-25(24)31/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,28,31)/b23-15-,27-24+
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940n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116016
PNG
(CHEMBL3612161)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1/C(=O)Nc2ccc(C)cc12
Show InChI InChI=1S/C27H29N3O4S/c1-4-29(5-2)11-6-12-30-26(32)23(15-18-8-10-21-22(14-18)34-16-33-21)35-27(30)24-19-13-17(3)7-9-20(19)28-25(24)31/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,28,31)/b23-15-,27-24-
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940n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115960
PNG
(CHEMBL3612148)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc(F)cc2F)s\c1=C1\C(=O)Nc2cc(F)ccc12
Show InChI InChI=1S/C25H24F3N3O2S/c1-3-30(4-2)10-5-11-31-24(33)21(12-15-6-7-16(26)13-19(15)28)34-25(31)22-18-9-8-17(27)14-20(18)29-23(22)32/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,29,32)/b21-12-,25-22+
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1.01E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115961
PNG
(CHEMBL3612167)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc(F)cc2F)s\c1=C1/C(=O)Nc2cc(F)ccc12
Show InChI InChI=1S/C25H24F3N3O2S/c1-3-30(4-2)10-5-11-31-24(33)21(12-15-6-7-16(26)13-19(15)28)34-25(31)22-18-9-8-17(27)14-20(18)29-23(22)32/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,29,32)/b21-12-,25-22-
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1.01E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115979
PNG
(CHEMBL3612154)
Show SMILES CN(C)CCn1c(=O)\c(=C\c2ccc(O)cc2)s\c1=C1\C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C22H20FN3O3S/c1-25(2)9-10-26-21(29)18(11-13-3-6-15(27)7-4-13)30-22(26)19-16-12-14(23)5-8-17(16)24-20(19)28/h3-8,11-12,27H,9-10H2,1-2H3,(H,24,28)/b18-11-,22-19+
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1.34E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115980
PNG
(CHEMBL3612173)
Show SMILES CN(C)CCn1c(=O)\c(=C\c2ccc(O)cc2)s\c1=C1/C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C22H20FN3O3S/c1-25(2)9-10-26-21(29)18(11-13-3-6-15(27)7-4-13)30-22(26)19-16-12-14(23)5-8-17(16)24-20(19)28/h3-8,11-12,27H,9-10H2,1-2H3,(H,24,28)/b18-11-,22-19-
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1.34E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115958
PNG
(CHEMBL3612158)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccccc2O)s\c1=C1/C(=O)Nc2ccc(C)cc12
Show InChI InChI=1S/C26H29N3O3S/c1-4-28(5-2)13-8-14-29-25(32)22(16-18-9-6-7-10-21(18)30)33-26(29)23-19-15-17(3)11-12-20(19)27-24(23)31/h6-7,9-12,15-16,30H,4-5,8,13-14H2,1-3H3,(H,27,31)/b22-16-,26-23-
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1.71E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115829
PNG
(CHEMBL3612139)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccccc2O)s\c1=C1\C(=O)Nc2ccc(C)cc12
Show InChI InChI=1S/C26H29N3O3S/c1-4-28(5-2)13-8-14-29-25(32)22(16-18-9-6-7-10-21(18)30)33-26(29)23-19-15-17(3)11-12-20(19)27-24(23)31/h6-7,9-12,15-16,30H,4-5,8,13-14H2,1-3H3,(H,27,31)/b22-16-,26-23+
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1.71E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116021
PNG
(CHEMBL3612145)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1\C(=O)Nc2ccc(Cl)cc12
Show InChI InChI=1S/C26H26ClN3O4S/c1-3-29(4-2)10-5-11-30-25(32)22(13-16-6-9-20-21(12-16)34-15-33-20)35-26(30)23-18-14-17(27)7-8-19(18)28-24(23)31/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H,28,31)/b22-13-,26-23+
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1.78E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116022
PNG
(CHEMBL3612164)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1/C(=O)Nc2ccc(Cl)cc12
Show InChI InChI=1S/C26H26ClN3O4S/c1-3-29(4-2)10-5-11-30-25(32)22(13-16-6-9-20-21(12-16)34-15-33-20)35-26(30)23-18-14-17(27)7-8-19(18)28-24(23)31/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H,28,31)/b22-13-,26-23-
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1.78E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116069
PNG
(CHEMBL3612147)
Show SMILES CN(C)CCn1c(=O)\c(=C\c2ccc(O)cc2)s\c1=C1\C(=O)Nc2ccc(C)cc12
Show InChI InChI=1S/C23H23N3O3S/c1-14-4-9-18-17(12-14)20(21(28)24-18)23-26(11-10-25(2)3)22(29)19(30-23)13-15-5-7-16(27)8-6-15/h4-9,12-13,27H,10-11H2,1-3H3,(H,24,28)/b19-13-,23-20+
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116060
PNG
(CHEMBL3612165)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc(F)c(F)c2)s\c1=C1/C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C25H24F3N3O2S/c1-3-30(4-2)10-5-11-31-24(33)21(13-15-6-8-18(27)19(28)12-15)34-25(31)22-17-14-16(26)7-9-20(17)29-23(22)32/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,29,32)/b21-13-,25-22-
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116023
PNG
(CHEMBL3612146)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc(F)c(F)c2)s\c1=C1\C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C25H24F3N3O2S/c1-3-30(4-2)10-5-11-31-24(33)21(13-15-6-8-18(27)19(28)12-15)34-25(31)22-17-14-16(26)7-9-20(17)29-23(22)32/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,29,32)/b21-13-,25-22+
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116020
PNG
(CHEMBL3612163)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1/C(=O)Nc2cc(F)ccc12
Show InChI InChI=1S/C26H26FN3O4S/c1-3-29(4-2)10-5-11-30-25(32)22(13-16-6-9-20-21(12-16)34-15-33-20)35-26(30)23-18-8-7-17(27)14-19(18)28-24(23)31/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H,28,31)/b22-13-,26-23-
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116019
PNG
(CHEMBL3612144)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1\C(=O)Nc2cc(F)ccc12
Show InChI InChI=1S/C26H26FN3O4S/c1-3-29(4-2)10-5-11-30-25(32)22(13-16-6-9-20-21(12-16)34-15-33-20)35-26(30)23-18-8-7-17(27)14-19(18)28-24(23)31/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H,28,31)/b22-13-,26-23+
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116018
PNG
(CHEMBL3612162)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1/C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C26H26FN3O4S/c1-3-29(4-2)10-5-11-30-25(32)22(13-16-6-9-20-21(12-16)34-15-33-20)35-26(30)23-18-14-17(27)7-8-19(18)28-24(23)31/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H,28,31)/b22-13-,26-23-
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116017
PNG
(CHEMBL3612143)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1\C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C26H26FN3O4S/c1-3-29(4-2)10-5-11-30-25(32)22(13-16-6-9-20-21(12-16)34-15-33-20)35-26(30)23-18-14-17(27)7-8-19(18)28-24(23)31/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H,28,31)/b22-13-,26-23+
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116011
PNG
(CHEMBL3612159)
Show SMILES CN(C)CCn1c(=O)\c(=C\c2ccc(O)cc2)s\c1=C1/C(=O)Nc2ccccc12
Show InChI InChI=1S/C22H21N3O3S/c1-24(2)11-12-25-21(28)18(13-14-7-9-15(26)10-8-14)29-22(25)19-16-5-3-4-6-17(16)23-20(19)27/h3-10,13,26H,11-12H2,1-2H3,(H,23,27)/b18-13-,22-19-
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115987
PNG
(CHEMBL3612140)
Show SMILES CN(C)CCn1c(=O)\c(=C\c2ccc(O)cc2)s\c1=C1\C(=O)Nc2ccccc12
Show InChI InChI=1S/C22H21N3O3S/c1-24(2)11-12-25-21(28)18(13-14-7-9-15(26)10-8-14)29-22(25)19-16-5-3-4-6-17(16)23-20(19)27/h3-10,13,26H,11-12H2,1-2H3,(H,23,27)/b18-13-,22-19+
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115986
PNG
(CHEMBL3612236)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc(O)cc2)s\c1=C1/C(=O)Nc2ccc(Cl)cc12
Show InChI InChI=1S/C25H26ClN3O3S/c1-3-28(4-2)12-5-13-29-24(32)21(14-16-6-9-18(30)10-7-16)33-25(29)22-19-15-17(26)8-11-20(19)27-23(22)31/h6-11,14-15,30H,3-5,12-13H2,1-2H3,(H,27,31)/b21-14-,25-22-
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115985
PNG
(CHEMBL3612157)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc(O)cc2)s\c1=C1\C(=O)Nc2ccc(Cl)cc12
Show InChI InChI=1S/C25H26ClN3O3S/c1-3-28(4-2)12-5-13-29-24(32)21(14-16-6-9-18(30)10-7-16)33-25(29)22-19-15-17(26)8-11-20(19)27-23(22)31/h6-11,14-15,30H,3-5,12-13H2,1-2H3,(H,27,31)/b21-14-,25-22+
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115984
PNG
(CHEMBL3612175)
Show SMILES CN(C)CCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1/C(=O)Nc2ccccc12
Show InChI InChI=1S/C23H21N3O4S/c1-25(2)9-10-26-22(28)19(12-14-7-8-17-18(11-14)30-13-29-17)31-23(26)20-15-5-3-4-6-16(15)24-21(20)27/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,27)/b19-12-,23-20-
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50116079
PNG
(CHEMBL3612166)
Show SMILES CN(C)CCn1c(=O)\c(=C\c2ccc(O)cc2)s\c1=C1/C(=O)Nc2ccc(C)cc12
Show InChI InChI=1S/C23H23N3O3S/c1-14-4-9-18-17(12-14)20(21(28)24-18)23-26(11-10-25(2)3)22(29)19(30-23)13-15-5-7-16(27)8-6-15/h4-9,12-13,27H,10-11H2,1-3H3,(H,24,28)/b19-13-,23-20-
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115982
PNG
(CHEMBL3612174)
Show SMILES CN(C)CCn1c(=O)\c(=C\c2ccc(O)cc2)s\c1=C1/C(=O)Nc2cc(F)ccc12
Show InChI InChI=1S/C22H20FN3O3S/c1-25(2)9-10-26-21(29)18(11-13-3-6-15(27)7-4-13)30-22(26)19-16-8-5-14(23)12-17(16)24-20(19)28/h3-8,11-12,27H,9-10H2,1-2H3,(H,24,28)/b18-11-,22-19-
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115981
PNG
(CHEMBL3612155)
Show SMILES CN(C)CCn1c(=O)\c(=C\c2ccc(O)cc2)s\c1=C1\C(=O)Nc2cc(F)ccc12
Show InChI InChI=1S/C22H20FN3O3S/c1-25(2)9-10-26-21(29)18(11-13-3-6-15(27)7-4-13)30-22(26)19-16-8-5-14(23)12-17(16)24-20(19)28/h3-8,11-12,27H,9-10H2,1-2H3,(H,24,28)/b18-11-,22-19+
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115983
PNG
(CHEMBL3612156)
Show SMILES CN(C)CCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1\C(=O)Nc2ccccc12
Show InChI InChI=1S/C23H21N3O4S/c1-25(2)9-10-26-22(28)19(12-14-7-8-17-18(11-14)30-13-29-17)31-23(26)20-15-5-3-4-6-16(15)24-21(20)27/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,27)/b19-12-,23-20+
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>2.23E+3n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089328
PNG
(CHEMBL3577914)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nc(N)nc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H18F2N6O3S/c1-36-24-21(33-37(34,35)22-5-3-17(26)12-19(22)27)11-16(13-30-24)15-2-4-20-18(10-15)23(32-25(28)31-20)14-6-8-29-9-7-14/h2-13,33H,1H3,(H2,28,31,32)
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n/an/a 0.0700n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089318
PNG
(CHEMBL3577911)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncnc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-22(32-36(33,34)23-5-3-18(26)12-20(23)27)11-17(13-29-25)16-2-4-21-19(10-16)24(31-14-30-21)15-6-8-28-9-7-15/h2-14,32H,1H3
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n/an/a 0.0950n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089321
PNG
(CHEMBL3577908)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccncc3)c2c1
Show InChI InChI=1S/C26H18F2N4O3S/c1-35-26-24(32-36(33,34)25-5-3-19(27)14-22(25)28)13-18(15-31-26)17-2-4-23-21(12-17)20(8-11-30-23)16-6-9-29-10-7-16/h2-15,32H,1H3
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n/an/a 0.100n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089305
PNG
(CHEMBL3577927)
Show SMILES Clc1ccc(s1)S(=O)(=O)Nc1cc(cnc1Cl)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C20H11Cl2N5O2S3/c21-16-1-2-17(31-16)32(28,29)27-14-7-12(9-24-19(14)22)15-8-13-18(11-3-5-23-6-4-11)25-10-26-20(13)30-15/h1-10,27H
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PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50089318
PNG
(CHEMBL3577911)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncnc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-22(32-36(33,34)23-5-3-18(26)12-20(23)27)11-17(13-29-25)16-2-4-21-19(10-16)24(31-14-30-21)15-6-8-28-9-7-15/h2-14,32H,1H3
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n/an/a 0.200n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) using GFP-4E-BP1 as substrate after 1 hr by TR-FRET assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089303
PNG
(CHEMBL3577925)
Show SMILES Fc1ccc(c(F)c1)S(=O)(=O)Nc1cc(cnc1Cl)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C22H12ClF2N5O2S2/c23-21-17(30-34(31,32)19-2-1-14(24)8-16(19)25)7-13(10-27-21)18-9-15-20(12-3-5-26-6-4-12)28-11-29-22(15)33-18/h1-11,30H
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n/an/a 0.230n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089329
PNG
(CHEMBL3577913)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nncc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)16-2-4-22-19(10-16)20(14-30-31-22)15-6-8-28-9-7-15/h2-14,32H,1H3
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n/an/a 0.270n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50089328
PNG
(CHEMBL3577914)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nc(N)nc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H18F2N6O3S/c1-36-24-21(33-37(34,35)22-5-3-17(26)12-19(22)27)11-16(13-30-24)15-2-4-20-18(10-15)23(32-25(28)31-20)14-6-8-29-9-7-14/h2-13,33H,1H3,(H2,28,31,32)
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n/an/a 0.290n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) using GFP-4E-BP1 as substrate after 1 hr by TR-FRET assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089304
PNG
(CHEMBL3577926)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C22H13ClFN5O2S2/c23-21-18(29-33(30,31)16-3-1-15(24)2-4-16)9-14(11-26-21)19-10-17-20(13-5-7-25-8-6-13)27-12-28-22(17)32-19/h1-12,29H
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n/an/a 0.300n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50089321
PNG
(CHEMBL3577908)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccncc3)c2c1
Show InChI InChI=1S/C26H18F2N4O3S/c1-35-26-24(32-36(33,34)25-5-3-19(27)14-22(25)28)13-18(15-31-26)17-2-4-23-21(12-17)20(8-11-30-23)16-6-9-29-10-7-16/h2-15,32H,1H3
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n/an/a 0.75n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) using GFP-4E-BP1 as substrate after 1 hr by TR-FRET assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089319
PNG
(CHEMBL3577910)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc2c(ccnc2cn1)-c1ccncc1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-22(32-36(33,34)24-3-2-17(26)11-20(24)27)10-16(13-31-25)21-12-19-18(15-4-7-28-8-5-15)6-9-29-23(19)14-30-21/h2-14,32H,1H3
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n/an/a 1n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089301
PNG
(CHEMBL3577923)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(Cl)s1)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C21H14ClN5O3S3/c1-30-20-15(27-33(28,29)18-3-2-17(22)32-18)8-13(10-24-20)16-9-14-19(12-4-6-23-7-5-12)25-11-26-21(14)31-16/h2-11,27H,1H3
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n/an/a 1.30n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
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