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Compile Data Set for Download or QSAR

Found 97 hits with Last Name = 'raub' and Initial = 'tj'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291064
PNG
(CHEMBL130184 | Pyridine-2-sulfonic acid (3-{cyclop...)
Show SMILES Oc1cc(oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccn2)c1)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C29H32N2O5S/c32-24-17-25(22(14-18-7-8-18)15-19-9-10-19)36-29(33)28(24)27(20-11-12-20)21-4-3-5-23(16-21)31-37(34,35)26-6-1-2-13-30-26/h1-6,13,16-20,22,27,31-32H,7-12,14-15H2
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0.660n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291061
PNG
(1-Methyl-1H-imidazole-2-sulfonic acid (3-{cyclopro...)
Show SMILES Cn1ccnc1S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)cc(oc1=O)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C28H33N3O5S/c1-31-12-11-29-28(31)37(34,35)30-22-4-2-3-20(15-22)25(19-9-10-19)26-23(32)16-24(36-27(26)33)21(13-17-5-6-17)14-18-7-8-18/h2-4,11-12,15-19,21,25,30,32H,5-10,13-14H2,1H3
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0.730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r|
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291055
PNG
(CHEMBL16636 | Pyridine-2-sulfonic acid {3-[cyclopr...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccn2)c1
Show InChI InChI=1S/C26H28N2O5S/c29-25-20-10-3-1-2-4-11-21(20)33-26(30)24(25)23(17-13-14-17)18-8-7-9-19(16-18)28-34(31,32)22-12-5-6-15-27-22/h5-9,12,15-17,23,28-29H,1-4,10-11,13-14H2
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0.860n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291063
PNG
(1-Methyl-1H-imidazole-2-sulfonic acid {3-[cyclopro...)
Show SMILES Cn1ccnc1S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C25H29N3O5S/c1-28-14-13-26-25(28)34(31,32)27-18-8-6-7-17(15-18)21(16-11-12-16)22-23(29)19-9-4-2-3-5-10-20(19)33-24(22)30/h6-8,13-16,21,27,29H,2-5,9-12H2,1H3
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190788
PNG
(CHEMBL378471 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291053
PNG
(3-{Cyclopropyl-[3-(pyridine-2-sulfonylmethyl)-phen...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(CS(=O)(=O)c2ccccn2)c1
Show InChI InChI=1S/C27H29NO5S/c29-26-21-10-3-1-2-4-11-22(21)33-27(30)25(26)24(19-13-14-19)20-9-7-8-18(16-20)17-34(31,32)23-12-5-6-15-28-23/h5-9,12,15-16,19,24,29H,1-4,10-11,13-14,17H2
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1.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291057
PNG
(4-{3-[Cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-he...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(CS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C29H29NO5S/c30-17-19-10-14-23(15-11-19)36(33,34)18-20-6-5-7-22(16-20)26(21-12-13-21)27-28(31)24-8-3-1-2-4-9-25(24)35-29(27)32/h5-7,10-11,14-16,21,26,31H,1-4,8-9,12-13,18H2
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1.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291060
PNG
(3-{Cyclopropyl-[3-(4-fluoro-benzenesulfonylmethyl)...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(CS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C28H29FO5S/c29-21-12-14-22(15-13-21)35(32,33)17-18-6-5-7-20(16-18)25(19-10-11-19)26-27(30)23-8-3-1-2-4-9-24(23)34-28(26)31/h5-7,12-16,19,25,30H,1-4,8-11,17H2
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291068
PNG
(6-(2-Cyclopropyl-1-cyclopropylmethyl-ethyl)-3-{cyc...)
Show SMILES Oc1cc(oc(=O)c1C(C1CC1)c1cccc(CS(=O)(=O)c2ccccn2)c1)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C30H33NO5S/c32-25-17-26(24(14-19-7-8-19)15-20-9-10-20)36-30(33)29(25)28(22-11-12-22)23-5-3-4-21(16-23)18-37(34,35)27-6-1-2-13-31-27/h1-6,13,16-17,19-20,22,24,28,32H,7-12,14-15,18H2
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2.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377050
PNG
(CHEMBL403858 | PH-709829)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3O2/c19-15(13-6-11-2-4-20-14(11)7-16-13)17-12-5-10-1-3-18(8-10)9-12/h2,4,6-7,10,12H,1,3,5,8-9H2,(H,17,19)/t10-,12-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM766
PNG
(Cyclooctylpyranonesulfonamide deriv. 8e | N-{3-[cy...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C28H31NO5S/c1-18-11-15-22(16-12-18)35(32,33)29-21-8-6-7-20(17-21)25(19-13-14-19)26-27(30)23-9-4-2-3-5-10-24(23)34-28(26)31/h6-8,11-12,15-17,19,25,29-30H,2-5,9-10,13-14H2,1H3
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291058
PNG
(CHEMBL16400 | N-{3-[Cyclopropyl-(4-hydroxy-2-oxo-5...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291054
PNG
(3-{Cyclopropyl-[3-(1-methyl-1H-imidazole-2-sulfony...)
Show SMILES Cn1ccnc1S(=O)(=O)Cc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C26H30N2O5S/c1-28-14-13-27-26(28)34(31,32)16-17-7-6-8-19(15-17)22(18-11-12-18)23-24(29)20-9-4-2-3-5-10-21(20)33-25(23)30/h6-8,13-15,18,22,29H,2-5,9-12,16H2,1H3
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1461
PNG
(CHEMBL277309 | N-[3-[Cyclopropyl(5,6,7,8,9,10-hexa...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C27H28FNO5S/c28-19-12-14-21(15-13-19)35(32,33)29-20-7-5-6-18(16-20)24(17-10-11-17)25-26(30)22-8-3-1-2-4-9-23(22)34-27(25)31/h5-7,12-17,24,29-30H,1-4,8-11H2
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3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291052
PNG
(6-(2-Cyclopropyl-1-cyclopropylmethyl-ethyl)-3-{cyc...)
Show SMILES Cn1ccnc1S(=O)(=O)Cc1cccc(c1)C(C1CC1)c1c(O)cc(oc1=O)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C29H34N2O5S/c1-31-12-11-30-29(31)37(34,35)17-20-3-2-4-22(15-20)26(21-9-10-21)27-24(32)16-25(36-28(27)33)23(13-18-5-6-18)14-19-7-8-19/h2-4,11-12,15-16,18-19,21,23,26,32H,5-10,13-14,17H2,1H3
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3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291062
PNG
(3-{Cyclopropyl-[3-(toluene-4-sulfonylmethyl)-pheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Cc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C29H32O5S/c1-19-11-15-23(16-12-19)35(32,33)18-20-7-6-8-22(17-20)26(21-13-14-21)27-28(30)24-9-4-2-3-5-10-25(24)34-29(27)31/h6-8,11-12,15-17,21,26,30H,2-5,9-10,13-14,18H2,1H3
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4.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190793
PNG
(CHEMBL268939 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2sccc2cn1 |wU:3.2,(26.77,-30.5,;26.77,-32.04,;28.11,-32.81,;29.44,-32.03,;29.43,-30.5,;30.77,-29.72,;32.11,-30.49,;32.11,-32.03,;30.78,-32.8,;29.9,-31.66,;30.72,-30.86,;25.44,-32.82,;24.1,-32.06,;22.78,-32.83,;21.31,-32.36,;20.4,-33.6,;21.31,-34.85,;22.77,-34.37,;24.1,-35.14,;25.45,-34.37,)|
Show InChI InChI=1S/C15H17N3OS/c19-15(12-7-14-11(8-16-12)3-6-20-14)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291056
PNG
(3-[(3-Benzenesulfonyl-phenyl)-cyclopropyl-methyl]-...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(CS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C28H30O5S/c29-27-23-13-6-1-2-7-14-24(23)33-28(30)26(27)25(20-15-16-20)21-10-8-9-19(17-21)18-34(31,32)22-11-4-3-5-12-22/h3-5,8-12,17,20,25,29H,1-2,6-7,13-16,18H2
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6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377049
PNG
(CHEMBL258031)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2occc2c1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(8-13)4-6-20-15)17-14-7-11-3-5-18(9-11)10-14/h1-2,4,6,8,11,14H,3,5,7,9-10H2,(H,17,19)/t11-,14-/m1/s1
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6.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190791
PNG
(CHEMBL210865 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccsc2cn1 |wU:3.2,(11.37,-32.25,;11.38,-33.79,;12.72,-34.55,;14.05,-33.78,;14.04,-32.24,;15.38,-31.47,;16.72,-32.24,;16.71,-33.78,;15.39,-34.55,;14.51,-33.4,;15.33,-32.61,;10.05,-34.57,;8.71,-33.8,;7.38,-34.58,;5.92,-34.1,;5.01,-35.35,;5.92,-36.59,;7.38,-36.12,;8.71,-36.89,;10.06,-36.12,)|
Show InChI InChI=1S/C15H17N3OS/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190789
PNG
(CHEMBL208565 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2sccc2c1 |wU:3.2,(11.98,-5.28,;11.99,-6.82,;13.33,-7.58,;14.66,-6.8,;14.65,-5.27,;15.99,-4.5,;17.32,-5.26,;17.32,-6.8,;16,-7.58,;15.12,-6.43,;15.94,-5.63,;10.66,-7.59,;10.66,-9.15,;9.32,-9.92,;7.99,-9.15,;6.52,-9.62,;5.62,-8.37,;6.53,-7.13,;7.99,-7.61,;9.32,-6.83,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in human IMR32 cells


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377048
PNG
(CHEMBL403857)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2sccc2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3OS/c19-15(13-6-14-11(7-16-13)2-4-20-14)17-12-5-10-1-3-18(8-10)9-12/h2,4,6-7,10,12H,1,3,5,8-9H2,(H,17,19)/t10-,12-/m1/s1
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291067
PNG
(4-{3-[Cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-he...)
Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)Cc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C29H30O7S/c30-27-23-8-3-1-2-4-9-24(23)36-29(33)26(27)25(19-10-11-19)21-7-5-6-18(16-21)17-37(34,35)22-14-12-20(13-15-22)28(31)32/h5-7,12-16,19,25,30H,1-4,8-11,17H2,(H,31,32)
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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8.80n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50377050
PNG
(CHEMBL403858 | PH-709829)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3O2/c19-15(13-6-11-2-4-20-14(11)7-16-13)17-12-5-10-1-3-18(8-10)9-12/h2,4,6-7,10,12H,1,3,5,8-9H2,(H,17,19)/t10-,12-/m1/s1
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in human IMR32 cells


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1468
PNG
(4-({3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H...)
Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C28H29NO7S/c30-26-22-8-3-1-2-4-9-23(22)36-28(33)25(26)24(17-10-11-17)19-6-5-7-20(16-19)29-37(34,35)21-14-12-18(13-15-21)27(31)32/h5-7,12-17,24,29-30H,1-4,8-11H2,(H,31,32)
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190783
PNG
(CHEMBL379302 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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12.5n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377047
PNG
(CHEMBL404299)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2cccn2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H18N4O/c20-15(14-7-13-2-1-4-19(13)10-16-14)17-12-6-11-3-5-18(8-11)9-12/h1-2,4,7,10-12H,3,5-6,8-9H2,(H,17,20)/t11-,12-/m1/s1
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190784
PNG
(CHEMBL378496 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2OCCc2c1 |wU:3.2,(11.67,-14.82,;11.67,-16.36,;13.01,-17.12,;14.34,-16.35,;14.33,-14.81,;15.67,-14.04,;17.01,-14.81,;17.01,-16.35,;15.68,-17.12,;14.8,-15.97,;15.62,-15.18,;10.34,-17.14,;10.35,-18.69,;9,-19.46,;7.67,-18.69,;6.21,-19.16,;5.3,-17.92,;6.21,-16.67,;7.68,-17.15,;9,-16.37,)|
Show InChI InChI=1S/C16H20N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,9,11,14H,3-8,10H2,(H,17,19)/t14-/m0/s1
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15n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1182
PNG
(CHEMBL80882 | N-(3-{cyclopropyl[6-(1,3-dicycloprop...)
Show SMILES Oc1cc(oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C30H32FNO5S/c31-23-10-12-25(13-11-23)38(35,36)32-24-3-1-2-21(16-24)28(20-8-9-20)29-26(33)17-27(37-30(29)34)22(14-18-4-5-18)15-19-6-7-19/h1-3,10-13,16-20,22,28,32-33H,4-9,14-15H2
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377051
PNG
(CHEMBL256578)
Show SMILES Clc1ccc(cc1)C(=O)N[C@@H]1C[C@H]2CCN(C2)C1 |TLB:9:10:16:14.13|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-7-10-5-6-17(8-10)9-13/h1-4,10,13H,5-9H2,(H,16,18)/t10-,13-/m1/s1
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18n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50291059
PNG
(6-(2-Cyclopropyl-1-cyclopropylmethyl-ethyl)-3-{cyc...)
Show SMILES Oc1cc(oc(=O)c1C(C1CC1)c1cccc(CS(=O)(=O)c2ccc(F)cc2)c1)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C31H33FO5S/c32-25-10-12-26(13-11-25)38(35,36)18-21-2-1-3-23(16-21)29(22-8-9-22)30-27(33)17-28(37-31(30)34)24(14-19-4-5-19)15-20-6-7-20/h1-3,10-13,16-17,19-20,22,24,29,33H,4-9,14-15,18H2
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19n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377053
PNG
(CHEMBL258239)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2ncsc2c1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3OS/c19-15(11-1-2-13-14(6-11)20-9-16-13)17-12-5-10-3-4-18(7-10)8-12/h1-2,6,9-10,12H,3-5,7-8H2,(H,17,19)/t10-,12-/m1/s1
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21n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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24n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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24n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377052
PNG
(CHEMBL257145)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2OCCOc2c1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C16H20N2O3/c19-16(17-13-7-11-3-4-18(9-11)10-13)12-1-2-14-15(8-12)21-6-5-20-14/h1-2,8,11,13H,3-7,9-10H2,(H,17,19)/t11-,13-/m1/s1
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29n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190790
PNG
(CHEMBL214195 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2occc2cn1 |wU:3.2,(27.35,-21.97,;27.36,-23.51,;28.69,-24.27,;30.02,-23.5,;30.01,-21.96,;31.35,-21.19,;32.69,-21.96,;32.69,-23.5,;31.36,-24.27,;30.48,-23.12,;31.3,-22.32,;26.02,-24.29,;24.68,-23.52,;23.36,-24.3,;21.89,-23.82,;20.99,-25.07,;21.89,-26.31,;23.36,-25.84,;24.69,-26.61,;26.03,-25.84,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-14-11(8-16-12)3-6-20-14)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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50n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190794
PNG
(CHEMBL211572 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2NCCc2c1 |wU:3.2,(-3.98,-5.4,;-3.98,-6.95,;-2.64,-7.71,;-1.31,-6.93,;-1.32,-5.4,;.02,-4.62,;1.36,-5.39,;1.36,-6.93,;.03,-7.7,;-.85,-6.56,;-.03,-5.76,;-5.31,-7.72,;-5.3,-9.27,;-6.64,-10.05,;-7.97,-9.28,;-9.44,-9.75,;-10.34,-8.5,;-9.44,-7.26,;-7.97,-7.74,;-6.65,-6.96,)|
Show InChI InChI=1S/C16H21N3O/c20-16(13-1-2-14-12(9-13)3-6-17-14)18-15-10-19-7-4-11(15)5-8-19/h1-2,9,11,15,17H,3-8,10H2,(H,18,20)/t15-/m0/s1
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83n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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174n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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188n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Activity at 5HT3 receptor expressed in SHEP1 cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190783
PNG
(CHEMBL379302 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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310n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM50377050
PNG
(CHEMBL403858 | PH-709829)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3O2/c19-15(13-6-11-2-4-20-14(11)7-16-13)17-12-5-10-1-3-18(8-10)9-12/h2,4,6-7,10,12H,1,3,5,8-9H2,(H,17,19)/t10-,12-/m1/s1
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350n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT3 receptor


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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511n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190788
PNG
(CHEMBL378471 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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580n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Activity at 5HT3 receptor expressed in SHEP1 cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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628n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Activity at 5HT3 receptor expressed in SHEP1 cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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PubMed
630n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT3 receptor


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
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