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Compile Data Set for Download or QSAR

Found 4734 hits with Last Name = 'gao' and Initial = 'y'   
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
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50295955
PNG
(5-(((S)-Pyrrolidin-2-yl)methoxy)-3-((6-chloropyrid...)
Show SMILES Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1 |r|
Show InChI InChI=1S/C15H15Cl2N3O2/c16-14-4-3-11(7-19-14)22-13-6-12(8-20-15(13)17)21-9-10-2-1-5-18-10/h3-4,6-8,10,18H,1-2,5,9H2/t10-/m0/s1
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0.00560n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50263171
PNG
((+)-2-(6'-[18F]fluoro-3,3'-bipyridin-5-yl)-7-methy...)
Show SMILES CN1C2CCC1C(C2)c1cncc(c1)-c1ccc(F)nc1 |TLB:8:6:3.4:1|
Show InChI InChI=1S/C17H18FN3/c1-21-14-3-4-16(21)15(7-14)13-6-12(8-19-9-13)11-2-5-17(18)20-10-11/h2,5-6,8-10,14-16H,3-4,7H2,1H3
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0.00900n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50263171
PNG
((+)-2-(6'-[18F]fluoro-3,3'-bipyridin-5-yl)-7-methy...)
Show SMILES CN1C2CCC1C(C2)c1cncc(c1)-c1ccc(F)nc1 |TLB:8:6:3.4:1|
Show InChI InChI=1S/C17H18FN3/c1-21-14-3-4-16(21)15(7-14)13-6-12(8-19-9-13)11-2-5-17(18)20-10-11/h2,5-6,8-10,14-16H,3-4,7H2,1H3
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0.0110n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50263095
PNG
((+)-7-Methyl-2-exo-[3'-(2-fluoropyridin-4-yl)-5'-p...)
Show SMILES CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1ccnc(F)c1 |r,TLB:8:6:3.4:1|
Show InChI InChI=1S/C17H18FN3/c1-21-14-2-3-16(21)15(8-14)13-6-12(9-19-10-13)11-4-5-20-17(18)7-11/h4-7,9-10,14-16H,2-3,8H2,1H3/t14-,15-,16-/m1/s1
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0.0150n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50263095
PNG
((+)-7-Methyl-2-exo-[3'-(2-fluoropyridin-4-yl)-5'-p...)
Show SMILES CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1ccnc(F)c1 |r,TLB:8:6:3.4:1|
Show InChI InChI=1S/C17H18FN3/c1-21-14-2-3-16(21)15(8-14)13-6-12(9-19-10-13)11-4-5-20-17(18)7-11/h4-7,9-10,14-16H,2-3,8H2,1H3/t14-,15-,16-/m1/s1
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0.0190n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50263130
PNG
((+)-7-Methyl-2-exo-[3'-(2-fluoropyridin-3-yl)-5'-p...)
Show SMILES CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1cccnc1F |r,TLB:8:6:3.4:1|
Show InChI InChI=1S/C17H18FN3/c1-21-13-4-5-16(21)15(8-13)12-7-11(9-19-10-12)14-3-2-6-20-17(14)18/h2-3,6-7,9-10,13,15-16H,4-5,8H2,1H3/t13-,15-,16-/m1/s1
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0.0210n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha6beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50295954
PNG
(2-Chloro-3-(2-fluoro-4-(pyridinyl)methoxy)-5-((1-m...)
Show SMILES CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1 |r|
Show InChI InChI=1S/C17H19ClFN3O2/c1-22-6-2-3-13(22)11-23-14-8-15(17(18)21-9-14)24-10-12-4-5-20-16(19)7-12/h4-5,7-9,13H,2-3,6,10-11H2,1H3/t13-/m0/s1
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0.0220n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0250n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0250n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50295959
PNG
((S)-2-chloro-5-((1-methylpyrrolidin-2-yl)methoxy)-...)
Show SMILES CN1CCC[C@H]1COc1cnc(Cl)c(\C=C\c2ccncc2)c1 |r|
Show InChI InChI=1S/C18H20ClN3O/c1-22-10-2-3-16(22)13-23-17-11-15(18(19)21-12-17)5-4-14-6-8-20-9-7-14/h4-9,11-12,16H,2-3,10,13H2,1H3/b5-4+/t16-/m0/s1
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0.0280n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]5-A-85380 from alpha4beta2 nicotinic receptor in rat brain


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50295955
PNG
(5-(((S)-Pyrrolidin-2-yl)methoxy)-3-((6-chloropyrid...)
Show SMILES Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1 |r|
Show InChI InChI=1S/C15H15Cl2N3O2/c16-14-4-3-11(7-19-14)22-13-6-12(8-20-15(13)17)21-9-10-2-1-5-18-10/h3-4,6-8,10,18H,1-2,5,9H2/t10-/m0/s1
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0.0280n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM86187
PNG
(CAS_22189-31-7 | NSC_5454 | THIOTHIXENE)
Show SMILES CN(C)S(=O)(=O)c1ccc2Sc3ccccc3C(=CCCN3CCN(C)CC3)c2c1 |w:18.19|
Show InChI InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3
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0.0300n/an/an/an/an/an/an/an/a



ACADIA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 1278-87 (2005)


Article DOI: 10.1124/jpet.105.092155
BindingDB Entry DOI: 10.7270/Q2Z60MNB
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.0300n/an/an/an/an/an/an/an/a



ACADIA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 1278-87 (2005)


Article DOI: 10.1124/jpet.105.092155
BindingDB Entry DOI: 10.7270/Q2Z60MNB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50295956
PNG
(2-Chloro-3-(2-chloro-5-(pyridinyl)methoxy)-5-((1-m...)
Show SMILES CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1 |r|
Show InChI InChI=1S/C17H19Cl2N3O2/c1-22-6-2-3-13(22)11-23-14-7-15(17(19)21-9-14)24-10-12-4-5-16(18)20-8-12/h4-5,7-9,13H,2-3,6,10-11H2,1H3/t13-/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50263095
PNG
((+)-7-Methyl-2-exo-[3'-(2-fluoropyridin-4-yl)-5'-p...)
Show SMILES CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1ccnc(F)c1 |r,TLB:8:6:3.4:1|
Show InChI InChI=1S/C17H18FN3/c1-21-14-2-3-16(21)15(8-14)13-6-12(9-19-10-13)11-4-5-20-17(18)7-11/h4-7,9-10,14-16H,2-3,8H2,1H3/t14-,15-,16-/m1/s1
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0.0310n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha6beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50368145
PNG
(CHEMBL1788212)
Show SMILES Oc1cccc2C[C@H]3N(CC=C)CCc4cccc(c34)-c12 |r|
Show InChI InChI=1S/C19H19NO/c1-2-10-20-11-9-13-5-3-7-15-18(13)16(20)12-14-6-4-8-17(21)19(14)15/h2-8,16,21H,1,9-12H2/t16-/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 34: 24-8 (1991)


BindingDB Entry DOI: 10.7270/Q24Q7VKQ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50263130
PNG
((+)-7-Methyl-2-exo-[3'-(2-fluoropyridin-3-yl)-5'-p...)
Show SMILES CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1cccnc1F |r,TLB:8:6:3.4:1|
Show InChI InChI=1S/C17H18FN3/c1-21-13-4-5-16(21)15(8-13)12-7-11(9-19-10-12)14-3-2-6-20-17(14)18/h2-3,6-7,9-10,13,15-16H,4-5,8H2,1H3/t13-,15-,16-/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50295953
PNG
(2-Chloro-3-(2-fluoro-4-(pyridinyl)methoxy)-5-(2-(S...)
Show SMILES Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1 |r|
Show InChI InChI=1S/C16H17ClFN3O2/c17-16-14(23-9-11-3-5-20-15(18)6-11)7-13(8-21-16)22-10-12-2-1-4-19-12/h3,5-8,12,19H,1-2,4,9-10H2/t12-/m0/s1
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0.0350n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0350n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0350n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357210
PNG
(US10214512, Example 151-a)
PDB
MMDB

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0.0400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214512 (2019)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50295955
PNG
(5-(((S)-Pyrrolidin-2-yl)methoxy)-3-((6-chloropyrid...)
Show SMILES Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1 |r|
Show InChI InChI=1S/C15H15Cl2N3O2/c16-14-4-3-11(7-19-14)22-13-6-12(8-20-15(13)17)21-9-10-2-1-5-18-10/h3-4,6-8,10,18H,1-2,5,9H2/t10-/m0/s1
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0.0410n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50263171
PNG
((+)-2-(6'-[18F]fluoro-3,3'-bipyridin-5-yl)-7-methy...)
Show SMILES CN1C2CCC1C(C2)c1cncc(c1)-c1ccc(F)nc1 |TLB:8:6:3.4:1|
Show InChI InChI=1S/C17H18FN3/c1-21-14-3-4-16(21)15(7-14)13-6-12(8-19-9-13)11-2-5-17(18)20-10-11/h2,5-6,8-10,14-16H,3-4,7H2,1H3
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0.0470n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha6beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50295958
PNG
((S)-2-chloro-2'-fluoro-5-((1-methylpyrrolidin-2-yl...)
Show SMILES CN1CCC[C@H]1COc1cnc(Cl)c(c1)-c1ccnc(F)c1 |r|
Show InChI InChI=1S/C16H17ClFN3O/c1-21-6-2-3-12(21)10-22-13-8-14(16(17)20-9-13)11-4-5-19-15(18)7-11/h4-5,7-9,12H,2-3,6,10H2,1H3/t12-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM52987
PNG
((6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g...)
Show SMILES CCCN1CCc2cc(O)cc-3c2[C@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1S/C19H21NO3/c1-2-6-20-7-5-12-8-13(21)10-14-17(12)15(20)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,21-23H,2,5-7,9H2,1H3/t15-/m1/s1
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0.0530n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radioligand


J Med Chem 33: 1800-5 (1990)


BindingDB Entry DOI: 10.7270/Q2K35SMD
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50295956
PNG
(2-Chloro-3-(2-chloro-5-(pyridinyl)methoxy)-5-((1-m...)
Show SMILES CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1 |r|
Show InChI InChI=1S/C17H19Cl2N3O2/c1-22-6-2-3-13(22)11-23-14-7-15(17(19)21-9-14)24-10-12-4-5-16(18)20-8-12/h4-5,7-9,13H,2-3,6,10-11H2,1H3/t13-/m0/s1
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0.0550n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50263130
PNG
((+)-7-Methyl-2-exo-[3'-(2-fluoropyridin-3-yl)-5'-p...)
Show SMILES CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1cccnc1F |r,TLB:8:6:3.4:1|
Show InChI InChI=1S/C17H18FN3/c1-21-13-4-5-16(21)15(8-13)12-7-11(9-19-10-12)14-3-2-6-20-17(14)18/h2-3,6-7,9-10,13,15-16H,4-5,8H2,1H3/t13-,15-,16-/m1/s1
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0.0580n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
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0.0600n/an/an/an/an/an/an/an/a



Research Biochemicals International

Curated by ChEMBL


Assay Description
In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.


J Med Chem 39: 543-8 (1996)


Article DOI: 10.1021/jm9505324
BindingDB Entry DOI: 10.7270/Q2KD1ZJ5
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0610n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0610n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50295954
PNG
(2-Chloro-3-(2-fluoro-4-(pyridinyl)methoxy)-5-((1-m...)
Show SMILES CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1 |r|
Show InChI InChI=1S/C17H19ClFN3O2/c1-22-6-2-3-13(22)11-23-14-8-15(17(18)21-9-14)24-10-12-4-5-20-16(19)7-12/h4-5,7-9,13H,2-3,6,10-11H2,1H3/t13-/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50295958
PNG
((S)-2-chloro-2'-fluoro-5-((1-methylpyrrolidin-2-yl...)
Show SMILES CN1CCC[C@H]1COc1cnc(Cl)c(c1)-c1ccnc(F)c1 |r|
Show InChI InChI=1S/C16H17ClFN3O/c1-21-6-2-3-12(21)10-22-13-8-14(16(17)20-9-13)11-4-5-19-15(18)7-11/h4-5,7-9,12H,2-3,6,10H2,1H3/t12-/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357161
PNG
(US10214512, Example 117)
PDB
MMDB

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0.0800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214512 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357214
PNG
(US10214512, Example 152-a)
PDB
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0.0900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214512 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357017
PNG
((S) 5-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-2-(25-...)
PDB
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0.0900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214512 (2019)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50364875
PNG
(CHEMBL1950156)
Show SMILES CN1C[C@H]2CN(C[C@@H]12)c1ccc2-c3ccc(cc3C(=O)c2c1)N1C[C@@H]2CN(C)[C@@H]2C1 |r|
Show InChI InChI=1S/C25H28N4O/c1-26-9-15-11-28(13-23(15)26)17-3-5-19-20-6-4-18(8-22(20)25(30)21(19)7-17)29-12-16-10-27(2)24(16)14-29/h3-8,15-16,23-24H,9-14H2,1-2H3/t15-,16-,23+,24+/m0/s1
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0.0920n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to alpha7 nAChR (unknown origin)


J Med Chem 56: 7574-89 (2013)


Article DOI: 10.1021/jm401184f
BindingDB Entry DOI: 10.7270/Q2Z3215R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50263171
PNG
((+)-2-(6'-[18F]fluoro-3,3'-bipyridin-5-yl)-7-methy...)
Show SMILES CN1C2CCC1C(C2)c1cncc(c1)-c1ccc(F)nc1 |TLB:8:6:3.4:1|
Show InChI InChI=1S/C17H18FN3/c1-21-14-3-4-16(21)15(7-14)13-6-12(8-19-9-13)11-2-5-17(18)20-10-11/h2,5-6,8-10,14-16H,3-4,7H2,1H3
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0.0930n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0950n/an/an/an/an/an/an/an/a



The Johns Hopkins UniVersity School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells


J Med Chem 51: 4751-64 (2008)


Article DOI: 10.1021/jm800323d
BindingDB Entry DOI: 10.7270/Q23N249J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0950n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM84734
PNG
(CAS_129029-23-8 | NSC_71351 | Ocaperidone)
Show SMILES Cc1cccn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O
Show InChI InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
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0.100n/an/an/an/an/an/an/an/a



ACADIA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 1278-87 (2005)


Article DOI: 10.1124/jpet.105.092155
BindingDB Entry DOI: 10.7270/Q2Z60MNB
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50252513
PNG
(3-(2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1...)
Show SMILES Cc1nc2C(O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
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0.100n/an/an/an/an/an/an/an/a



ACADIA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 1278-87 (2005)


Article DOI: 10.1124/jpet.105.092155
BindingDB Entry DOI: 10.7270/Q2Z60MNB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357188
PNG
(US10214512, Example 143-b)
PDB
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0.100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214512 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357026
PNG
(5-(5-Chloro-2-(1H-tetrazol-1-yl)phenyl)-2-(24-((me...)
PDB
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0.100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214512 (2019)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM81486
PNG
(CAS_1050-79-9 | MOPERONE | NSC_4249)
Show SMILES Cc1ccc(cc1)C1(O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3
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0.100n/an/an/an/an/an/an/an/a



ACADIA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 1278-87 (2005)


Article DOI: 10.1124/jpet.105.092155
BindingDB Entry DOI: 10.7270/Q2Z60MNB
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50048558
PNG
(8-(3-Fluoro-propyl)-3-(4-iodo-phenyl)-8-aza-bicycl...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2CCCF |TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3
PDB

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0.110n/an/an/an/an/an/an/an/a



Research Biochemicals International

Curated by ChEMBL


Assay Description
In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.


J Med Chem 39: 543-8 (1996)


Article DOI: 10.1021/jm9505324
BindingDB Entry DOI: 10.7270/Q2KD1ZJ5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357166
PNG
(US10214512, Example 122 | US10214512, Example 125)
PDB
MMDB

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0.110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214512 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357058
PNG
(US10214512, Example 38)
PDB
MMDB

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0.110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214512 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357173
PNG
(US10214512, Example 129)
PDB
MMDB

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0.120n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214512 (2019)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50295953
PNG
(2-Chloro-3-(2-fluoro-4-(pyridinyl)methoxy)-5-(2-(S...)
Show SMILES Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1 |r|
Show InChI InChI=1S/C16H17ClFN3O2/c17-16-14(23-9-11-3-5-20-15(18)6-11)7-13(8-21-16)22-10-12-2-1-4-19-12/h3,5-8,12,19H,1-2,4,9-10H2/t12-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 4367-77 (2009)


Article DOI: 10.1016/j.bmc.2009.05.021
BindingDB Entry DOI: 10.7270/Q2DN453T
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357025
PNG
(2-(25-carboxy-4-oxo-3-aza-1(1,3),2(1,2)-dibenzenac...)
PDB
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0.130n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214512 (2019)

More data for this
Ligand-Target Pair
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