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Compile Data Set for Download or QSAR

Found 160 hits with Last Name = 'bao' and Initial = 'x'   
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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50383117
PNG
(CHEMBL2031737)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human H3 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50383118
PNG
(CHEMBL2031738)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H22FNO2/c1-15-3-2-11-24(15)12-10-20-14-18-13-17(6-9-21(18)26-20)22(25)16-4-7-19(23)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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1n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to rat H3 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50158610
PNG
((4-Fluoro-phenyl)-{2-[2-((R)-2-methyl-pyrrolidin-1...)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H22FNO2/c1-15-3-2-11-24(15)12-10-20-14-18-13-17(6-9-21(18)26-20)22(25)16-4-7-19(23)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human H3 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50161275
PNG
(CHEMBL3787059)
Show SMILES CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1
Show InChI InChI=1S/C23H21ClN4O4/c1-2-3-8-18-25-20(24)19(22(29)30)28(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-26-23(31)32-27-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,29,30)(H,26,27,31)
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2n/an/an/an/an/an/an/an/a



Donghua University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from Angiotensin 2 type-1A receptor in rat vascular smooth muscle cells after 150 mins by gamma counting method


Bioorg Med Chem 24: 2023-31 (2016)


BindingDB Entry DOI: 10.7270/Q2XW4MQB
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50161276
PNG
(CHEMBL3786570)
Show SMILES CCCCc1nc(Cl)c(C=O)n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1
Show InChI InChI=1S/C23H21ClN4O3/c1-2-3-8-20-25-21(24)19(14-29)28(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-26-23(30)31-27-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,26,27,30)
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3.10n/an/an/an/an/an/an/an/a



Donghua University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from Angiotensin 2 type-1A receptor in rat vascular smooth muscle cells after 150 mins by gamma counting method


Bioorg Med Chem 24: 2023-31 (2016)


BindingDB Entry DOI: 10.7270/Q2XW4MQB
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50161277
PNG
(CHEMBL3787050)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1
Show InChI InChI=1S/C23H23ClN4O3/c1-2-3-8-20-25-21(24)19(14-29)28(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-26-23(30)31-27-22/h4-7,9-12,29H,2-3,8,13-14H2,1H3,(H,26,27,30)
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4.30n/an/an/an/an/an/an/an/a



Donghua University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from Angiotensin 2 type-1A receptor in rat vascular smooth muscle cells after 150 mins by gamma counting method


Bioorg Med Chem 24: 2023-31 (2016)


BindingDB Entry DOI: 10.7270/Q2XW4MQB
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM82258
PNG
(CAS_114798-26-4 | Losartan | NSC_3961)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
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14n/an/an/an/an/an/an/an/a



Donghua University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from Angiotensin 2 type-1A receptor in rat vascular smooth muscle cells after 150 mins by gamma counting method


Bioorg Med Chem 24: 2023-31 (2016)


BindingDB Entry DOI: 10.7270/Q2XW4MQB
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM27213
PNG
(4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imi...)
Show SMILES O=C(C1CC1)c1ccc(OCCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C16H18N2O2/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14/h5-8,10-12H,1-4,9H2,(H,17,18)
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63n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human H3 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
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))
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
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50383117
PNG
(CHEMBL2031737)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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137n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAT


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50158610
PNG
((4-Fluoro-phenyl)-{2-[2-((R)-2-methyl-pyrrolidin-1...)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H22FNO2/c1-15-3-2-11-24(15)12-10-20-14-18-13-17(6-9-21(18)26-20)22(25)16-4-7-19(23)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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204n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant M3 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
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))
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))
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))
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
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50383117
PNG
(CHEMBL2031737)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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336n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant M5 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50158610
PNG
((4-Fluoro-phenyl)-{2-[2-((R)-2-methyl-pyrrolidin-1...)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H22FNO2/c1-15-3-2-11-24(15)12-10-20-14-18-13-17(6-9-21(18)26-20)22(25)16-4-7-19(23)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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351n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant M4 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50383117
PNG
(CHEMBL2031737)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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415n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant M4 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50158610
PNG
((4-Fluoro-phenyl)-{2-[2-((R)-2-methyl-pyrrolidin-1...)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H22FNO2/c1-15-3-2-11-24(15)12-10-20-14-18-13-17(6-9-21(18)26-20)22(25)16-4-7-19(23)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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432n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant 5HT1A receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50158610
PNG
((4-Fluoro-phenyl)-{2-[2-((R)-2-methyl-pyrrolidin-1...)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H22FNO2/c1-15-3-2-11-24(15)12-10-20-14-18-13-17(6-9-21(18)26-20)22(25)16-4-7-19(23)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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437n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant M5 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50158610
PNG
((4-Fluoro-phenyl)-{2-[2-((R)-2-methyl-pyrrolidin-1...)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H22FNO2/c1-15-3-2-11-24(15)12-10-20-14-18-13-17(6-9-21(18)26-20)22(25)16-4-7-19(23)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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462n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant M2 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50383117
PNG
(CHEMBL2031737)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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512n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant M3 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50383117
PNG
(CHEMBL2031737)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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681n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant M2 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
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))
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
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50383117
PNG
(CHEMBL2031737)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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923n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant H2 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50383117
PNG
(CHEMBL2031737)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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931n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant M1 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
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))
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))
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))
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))
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50383117
PNG
(CHEMBL2031737)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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1.36E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant 5HT2A receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50158610
PNG
((4-Fluoro-phenyl)-{2-[2-((R)-2-methyl-pyrrolidin-1...)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H22FNO2/c1-15-3-2-11-24(15)12-10-20-14-18-13-17(6-9-21(18)26-20)22(25)16-4-7-19(23)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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1.71E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant H2 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
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))
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))
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))
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))
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))
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))
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))
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))
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
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