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Compile Data Set for Download or QSAR

Found 46 hits of ic50 for UniProtKB: P43143   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334463
PNG
(1,3,5-tri-{5-[1-(3-picolinium)]-pent-1-ynyl}benzen...)
Show SMILES Cc1ccc[n+](CCCC#Cc2cc(cc(c2)C#CCCC[n+]2cccc(C)c2)C#CCCC[n+]2cccc(C)c2)c1
Show InChI InChI=1S/C39H42N3/c1-34-16-13-25-40(31-34)22-10-4-7-19-37-28-38(20-8-5-11-23-41-26-14-17-35(2)32-41)30-39(29-37)21-9-6-12-24-42-27-15-18-36(3)33-42/h13-18,25-33H,4-6,10-12,22-24H2,1-3H3/q+3
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n/an/a 0.200n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50445330
PNG
(CHEMBL3104243)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2)C(C)C |r|
Show InChI InChI=1S/C54H82N14O16S4/c1-25(2)17-31-45(75)59-32(18-29-11-13-30(71)14-12-29)46(76)62-34(43(56)73)21-85-87-24-37-50(80)61-33(20-69)47(77)66-42(28(6)70)54(84)68-16-8-10-39(68)53(83)67-15-7-9-38(67)51(81)64-36(23-88-86-22-35(49(79)63-37)58-40(72)19-55)48(78)57-27(5)44(74)65-41(26(3)4)52(82)60-31/h11-14,25-28,31-39,41-42,69-71H,7-10,15-24,55H2,1-6H3,(H2,56,73)(H,57,78)(H,58,72)(H,59,75)(H,60,82)(H,61,80)(H,62,76)(H,63,79)(H,64,81)(H,65,74)(H,66,77)/t27-,28+,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electroph...


J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334472
PNG
(1,3,5-tris(5-(3,4-dihydroisoquinolin-2(1H)-yl)pent...)
Show SMILES C(CCN1CCc2ccccc2C1)CCc1cc(CCCCCN2CCc3ccccc3C2)cc(CCCCCN2CCc3ccccc3C2)c1
Show InChI InChI=1S/C48H63N3/c1(13-28-49-31-25-43-19-7-10-22-46(43)37-49)4-16-40-34-41(17-5-2-14-29-50-32-26-44-20-8-11-23-47(44)38-50)36-42(35-40)18-6-3-15-30-51-33-27-45-21-9-12-24-48(45)39-51/h7-12,19-24,34-36H,1-6,13-18,25-33,37-39H2
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n/an/a 0.350n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334464
PNG
(1,12-bis(3-methyl-5,6-dihydropyridin-1(2H)-yl)dode...)
Show SMILES CC1=CCCN(CCCCCCCCCCCCN2CCC=C(C)C2)C1 |t:1,21|
Show InChI InChI=1S/C24H44N2/c1-23-15-13-19-25(21-23)17-11-9-7-5-3-4-6-8-10-12-18-26-20-14-16-24(2)22-26/h15-16H,3-14,17-22H2,1-2H3
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n/an/a 0.950n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50445330
PNG
(CHEMBL3104243)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2)C(C)C |r|
Show InChI InChI=1S/C54H82N14O16S4/c1-25(2)17-31-45(75)59-32(18-29-11-13-30(71)14-12-29)46(76)62-34(43(56)73)21-85-87-24-37-50(80)61-33(20-69)47(77)66-42(28(6)70)54(84)68-16-8-10-39(68)53(83)67-15-7-9-38(67)51(81)64-36(23-88-86-22-35(49(79)63-37)58-40(72)19-55)48(78)57-27(5)44(74)65-41(26(3)4)52(82)60-31/h11-14,25-28,31-39,41-42,69-71H,7-10,15-24,55H2,1-6H3,(H2,56,73)(H,57,78)(H,58,72)(H,59,75)(H,60,82)(H,61,80)(H,62,76)(H,63,79)(H,64,81)(H,65,74)(H,66,77)/t27-,28+,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiol...


J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238606
PNG
(CHEMBL4099865)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2)C(C)C |r|
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n/an/a 1.5n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50119774
PNG
(1,1'-(dodecane-1,12-diyl)bis(3-methylpyridinium)br...)
Show SMILES Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2)c1
Show InChI InChI=1S/C24H38N2/c1-23-15-13-19-25(21-23)17-11-9-7-5-3-4-6-8-10-12-18-26-20-14-16-24(2)22-26/h13-16,19-22H,3-12,17-18H2,1-2H3/q+2
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n/an/a 2n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at nAChRalpha6beta2 in Sprague-Dawley rat striatal slices assessed as inhibition of nicotine-evoked [3H]dopamine uptake by liquid...


Bioorg Med Chem 17: 4477-85 (2009)


Article DOI: 10.1016/j.bmc.2009.05.010
BindingDB Entry DOI: 10.7270/Q2XG9R5K
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50119774
PNG
(1,1'-(dodecane-1,12-diyl)bis(3-methylpyridinium)br...)
Show SMILES Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2)c1
Show InChI InChI=1S/C24H38N2/c1-23-15-13-19-25(21-23)17-11-9-7-5-3-4-6-8-10-12-18-26-20-14-16-24(2)22-26/h13-16,19-22H,3-12,17-18H2,1-2H3/q+2
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n/an/a 2n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334474
PNG
(1,1',1'',1'''-(5,5',5'',5'''-(benzene-1,2,4,5-tetr...)
Show SMILES OCCCc1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(CCCO)c3)c(CCCCC[n+]3cccc(CCCO)c3)cc2CCCCC[n+]2cccc(CCCO)c2)c1
Show InChI InChI=1S/C58H86N4O4/c63-41-17-25-51-21-13-37-59(47-51)33-9-1-5-29-55-45-57(31-7-3-11-35-61-39-15-23-53(49-61)27-19-43-65)58(32-8-4-12-36-62-40-16-24-54(50-62)28-20-44-66)46-56(55)30-6-2-10-34-60-38-14-22-52(48-60)26-18-42-64/h13-16,21-24,37-40,45-50,63-66H,1-12,17-20,25-36,41-44H2/q+4
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n/an/a 3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334466
PNG
(1,3,5-tris(5-(3-methyl-5,6-dihydropyridin-1(2H)-yl...)
Show SMILES CC1=CCCN(CCCC#Cc2cc(cc(c2)C#CCCCN2CCC=C(C)C2)C#CCCCN2CCC=C(C)C2)C1 |t:1,26,39|
Show InChI InChI=1S/C39H51N3/c1-34-16-13-25-40(31-34)22-10-4-7-19-37-28-38(20-8-5-11-23-41-26-14-17-35(2)32-41)30-39(29-37)21-9-6-12-24-42-27-15-18-36(3)33-42/h16-18,28-30H,4-6,10-15,22-27,31-33H2,1-3H3
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n/an/a 3.22n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334470
PNG
(1,12-bis(3,4-dihydroisoquinolin-2(1H)-yl)dodecane ...)
Show SMILES C(CCCCCCN1CCc2ccccc2C1)CCCCCN1CCc2ccccc2C1
Show InChI InChI=1S/C30H44N2/c1(3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31)2-4-6-8-14-22-32-24-20-28-16-10-12-18-30(28)26-32/h9-12,15-18H,1-8,13-14,19-26H2
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n/an/a 8.59n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334471
PNG
(1,10-bis(3,4-dihydroisoquinolin-2(1H)-yl)decane | ...)
Show SMILES C(CCCCCN1CCc2ccccc2C1)CCCCN1CCc2ccccc2C1
Show InChI InChI=1S/C28H40N2/c1(3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29)2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30/h7-10,13-16H,1-6,11-12,17-24H2
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n/an/a 9.91n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50445322
PNG
(CHEMBL3104235)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r,wU:90.93,107.110,114.118,50.52,33.35,23.24,16.20,4.3,wD:66.68,75.76,96.99,61.122,42.44,8.8,80.86,(43.13,-37.82,;41.96,-36.81,;40.51,-37.32,;42.25,-35.3,;41.09,-34.29,;41.4,-32.79,;42.84,-32.28,;44,-33.29,;43.14,-30.77,;41.97,-29.77,;40.52,-30.26,;40.23,-31.77,;39.37,-29.26,;44.59,-30.27,;44.88,-28.76,;43.73,-27.76,;46.34,-28.27,;47.45,-29.35,;48.78,-28.34,;48.23,-26.75,;46.55,-26.78,;45.54,-25.63,;44.02,-25.93,;46.03,-24.17,;47.53,-23.86,;48.03,-22.4,;47.14,-21.16,;48.05,-19.92,;49.5,-20.41,;49.49,-21.95,;45.01,-23.02,;43.5,-23.32,;43.01,-24.78,;42.48,-22.16,;42.98,-20.71,;44.48,-20.41,;44.97,-18.95,;46.48,-18.65,;46.97,-17.19,;40.97,-22.47,;39.96,-21.31,;40.45,-19.85,;38.45,-21.63,;37.96,-23.09,;38.97,-24.23,;40.48,-23.93,;38.48,-25.69,;37.43,-20.47,;35.92,-20.76,;35.43,-22.22,;34.91,-19.61,;35.4,-18.17,;36.91,-17.86,;37.4,-16.4,;38.91,-16.1,;39.4,-14.63,;38.38,-13.48,;40.91,-14.33,;33.41,-19.92,;32.38,-18.77,;32.87,-17.31,;30.87,-19.08,;30.38,-20.54,;31.42,-23.87,;18.16,-31.35,;16.18,-29.7,;14.64,-29.73,;13.88,-31.06,;12.34,-31.07,;11.56,-29.74,;11.58,-32.41,;10.03,-32.42,;13.9,-28.36,;12.36,-28.33,;14.66,-27.04,;16.21,-27.04,;17,-28.38,;18.52,-28.38,;35.27,-36.29,;36.73,-35.8,;37.89,-36.8,;39.35,-36.3,;39.64,-34.79,;38.48,-33.79,;37.6,-38.31,;36.14,-38.82,;38.76,-39.32,;16.99,-25.72,;16.21,-24.4,;18.53,-25.72,;19.3,-24.4,;18.53,-23.08,;19.3,-21.74,;20.85,-24.4,;21.62,-25.74,;21.61,-23.08,;23.16,-23.08,;23.93,-24.42,;25.46,-24.42,;26.23,-25.77,;26.22,-23.1,;23.92,-21.75,;25.48,-21.75,;23.16,-20.43,;21.53,-20.11,;21.31,-18.46,;22.81,-17.74,;23.68,-19.02,;25.21,-18.82,;26.07,-20.1,;25.88,-17.45,;25.21,-15.91,;26.46,-14.79,;27.91,-15.63,;27.33,-17.07,;28.36,-18.23,;27.86,-19.68,;29.86,-17.92,)|
Show InChI InChI=1S/C68H106N24O22S4/c1-32(2)19-36-56(103)87-42(53(72)100)27-115-117-29-44-62(109)86-41(26-93)59(106)85-40(23-52(98)99)66(113)92-18-8-13-48(92)67(114)91-17-7-12-47(91)64(111)89-45(30-118-116-28-43(60(107)88-44)78-50(95)24-70)61(108)80-35(10-5-15-76-68(73)74)54(101)82-37(21-49(71)94)57(104)79-34(9-3-4-14-69)55(102)84-39(20-33-25-75-31-77-33)65(112)90-16-6-11-46(90)63(110)83-38(22-51(96)97)58(105)81-36/h25,31-32,34-48,93H,3-24,26-30,69-70H2,1-2H3,(H2,71,94)(H2,72,100)(H,75,77)(H,78,95)(H,79,104)(H,80,108)(H,81,105)(H,82,101)(H,83,110)(H,84,102)(H,85,106)(H,86,109)(H,87,103)(H,88,107)(H,89,111)(H,96,97)(H,98,99)(H4,73,74,76)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current by voltage clamp el...


J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238616
PNG
(CHEMBL3104238)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@]([H])(CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(N)=O)NC2=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@]2([H])C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(C)C |r|
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n/an/a 30n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334475
PNG
(3,3',3'',3'''-(1,1',1'',1'''-(5,5',5'',5'''-(benze...)
Show SMILES OCCCC1=CCCN(CCCCCc2cc(CCCCCN3CCC=C(CCCO)C3)c(CCCCCN3CCC=C(CCCO)C3)cc2CCCCCN2CCC=C(CCCO)C2)C1 |t:4,25,42,61|
Show InChI InChI=1S/C58H98N4O4/c63-41-17-25-51-21-13-37-59(47-51)33-9-1-5-29-55-45-57(31-7-3-11-35-61-39-15-23-53(49-61)27-19-43-65)58(32-8-4-12-36-62-40-16-24-54(50-62)28-20-44-66)46-56(55)30-6-2-10-34-60-38-14-22-52(48-60)26-18-42-64/h21-24,45-46,63-66H,1-20,25-44,47-50H2
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n/an/a 30n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238610
PNG
(CHEMBL4062759)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a 34n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334465
PNG
(1,10-bis(3-methyl-5,6-dihydropyridin-1(2H)-yl)deca...)
Show SMILES CC1=CCCN(CCCCCCCCCCN2CCC=C(C)C2)C1 |t:1,19|
Show InChI InChI=1S/C22H40N2/c1-21-13-11-17-23(19-21)15-9-7-5-3-4-6-8-10-16-24-18-12-14-22(2)20-24/h13-14H,3-12,15-20H2,1-2H3
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n/an/a 37.4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238589
PNG
(CHEMBL4061135)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a 39n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of noradrenaline uptake in rat synaptosomal fraction


J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238580
PNG
(CHEMBL4099451)
Show SMILES CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a 39n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50119805
PNG
(1,12-di(2-isoquinoliniumyl)dodecane; with dibromid...)
Show SMILES C(CCCCCC[n+]1ccc2ccccc2c1)CCCCC[n+]1ccc2ccccc2c1
Show InChI InChI=1S/C30H38N2/c1(3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31)2-4-6-8-14-22-32-24-20-28-16-10-12-18-30(28)26-32/h9-12,15-20,23-26H,1-8,13-14,21-22H2/q+2
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n/an/a 40n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238579
PNG
(CHEMBL4070842)
Show SMILES CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a 41n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238607
PNG
(CHEMBL4069809)
Show SMILES CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a 46n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of noradrenaline uptake in rat synaptosomal fraction


J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238611
PNG
(CHEMBL4097007)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)CC |r|
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n/an/a 50n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of noradrenaline uptake in rat synaptosomal fraction


J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334469
PNG
(2,2',2'',2'''-(5,5',5'',5'''-(benzene-1,2,4,5-tetr...)
Show SMILES C(CCc1cc(CCCCC[n+]2ccc3ccccc3c2)c(CCCCC[n+]2ccc3ccccc3c2)cc1CCCCC[n+]1ccc2ccccc2c1)CC[n+]1ccc2ccccc2c1
Show InChI InChI=1S/C62H70N4/c1(17-37-63-41-33-51-21-9-13-29-59(51)47-63)5-25-55-45-57(27-7-3-19-39-65-43-35-53-23-11-15-31-61(53)49-65)58(28-8-4-20-40-66-44-36-54-24-12-16-32-62(54)50-66)46-56(55)26-6-2-18-38-64-42-34-52-22-10-14-30-60(52)48-64/h9-16,21-24,29-36,41-50H,1-8,17-20,25-28,37-40H2/q+4
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n/an/a 56n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238582
PNG
(CHEMBL4105157)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N2)C(C)C |r|
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n/an/a 58n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of 5-HT uptake in rat synaptosomal fraction


J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334467
PNG
(1,2-bis-(5-isoquinolinium-pent-1-ynyl)benzene dibr...)
Show SMILES C(CC#Cc1ccccc1C#CCCC[n+]1ccc2ccccc2c1)C[n+]1ccc2ccccc2c1
Show InChI InChI=1S/C34H30N2/c1(11-23-35-25-21-31-17-7-9-19-33(31)27-35)3-13-29-15-5-6-16-30(29)14-4-2-12-24-36-26-22-32-18-8-10-20-34(32)28-36/h5-10,15-22,25-28H,1-2,11-12,23-24H2/q+2
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n/an/a 63n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238585
PNG
(CHEMBL4071400)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a 64n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238581
PNG
(CHEMBL4081435)
Show SMILES CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a 67n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of dopamine uptake in rat synaptosomal fraction


J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50119780
PNG
(1,10-di(2-isoquinoliniumyl)decane; with diiodide i...)
Show SMILES C(CCCCC[n+]1ccc2ccccc2c1)CCCC[n+]1ccc2ccccc2c1
Show InChI InChI=1S/C28H34N2/c1(3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29)2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30/h7-10,13-18,21-24H,1-6,11-12,19-20H2/q+2
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n/an/a 70n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50445331
PNG
(CHEMBL3104245)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
Show InChI InChI=1S/C58H92N18O18S5/c1-7-28(4)44-56(92)70-36(45(60)81)22-96-98-24-38-51(87)68-34(20-78)49(85)66-32(16-30-18-61-26-62-30)57(93)75-13-8-10-40(75)53(89)73-43(27(2)3)55(91)72-39(25-99-97-23-37(50(86)71-38)64-42(80)17-59)52(88)67-33(19-77)48(84)63-29(5)46(82)65-31(12-15-95-6)47(83)69-35(21-79)58(94)76-14-9-11-41(76)54(90)74-44/h18,26-29,31-41,43-44,77-79H,7-17,19-25,59H2,1-6H3,(H2,60,81)(H,61,62)(H,63,84)(H,64,80)(H,65,82)(H,66,85)(H,67,88)(H,68,87)(H,69,83)(H,70,92)(H,71,86)(H,72,91)(H,73,89)(H,74,90)/t28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-/m0/s1
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n/an/a 94n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days by vol...


J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238617
PNG
(CHEMBL4091711)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)CC |r|
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n/an/a 101n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50445324
PNG
(CHEMBL3104237)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)|
Show InChI InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at Sprague-Dawley rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by...


J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238609
PNG
(CHEMBL4100403)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](NC1=O)C(O)=O)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
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n/an/a 147n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50445326
PNG
(CHEMBL3104239)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
Show InChI InChI=1S/C65H98N22O21S4/c1-29(2)14-35-54(97)82-41(51(68)94)23-109-111-26-44-60(103)80-39(21-88)56(99)79-38(16-33-20-70-28-72-33)65(108)86-12-6-8-45(86)61(104)73-31(5)52(95)83-43(25-112-110-24-42(58(101)84-44)74-48(91)18-66)59(102)81-40(22-89)57(100)85-50(30(3)4)63(106)77-36(17-47(67)90)55(98)78-37(15-32-19-69-27-71-32)64(107)87-13-7-9-46(87)62(105)75-34(53(96)76-35)10-11-49(92)93/h19-20,27-31,34-46,50,88-89H,6-18,21-26,66H2,1-5H3,(H2,67,90)(H2,68,94)(H,69,71)(H,70,72)(H,73,104)(H,74,91)(H,75,105)(H,76,96)(H,77,106)(H,78,98)(H,79,99)(H,80,103)(H,81,102)(H,82,97)(H,83,95)(H,84,101)(H,85,100)(H,92,93)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1
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n/an/a 148n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238584
PNG
(CHEMBL4089797)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a 178n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50119782
PNG
(1,1''-(decane-1,10-diyl)bis(3-methylpyridinium)iod...)
Show SMILES Cc1ccc[n+](CCCCCCCCCC[n+]2cccc(C)c2)c1
Show InChI InChI=1S/C22H34N2/c1-21-13-11-17-23(19-21)15-9-7-5-3-4-6-8-10-16-24-18-12-14-22(2)20-24/h11-14,17-20H,3-10,15-16H2,1-2H3/q+2
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n/an/a 180n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-6 subunit


(Rattus norvegicus)
BDBM50334473
PNG
(1,2,4,5-tetrakis(5-(3,4-dihydroisoquinolin-2(1H)-y...)
Show SMILES C(CCN1CCc2ccccc2C1)CCc1cc(CCCCCN2CCc3ccccc3C2)c(CCCCCN2CCc3ccccc3C2)cc1CCCCCN1CCc2ccccc2C1
Show InChI InChI=1S/C62H82N4/c1(17-37-63-41-33-51-21-9-13-29-59(51)47-63)5-25-55-45-57(27-7-3-19-39-65-43-35-53-23-11-15-31-61(53)49-65)58(28-8-4-20-40-66-44-36-54-24-12-16-32-62(54)50-66)46-56(55)26-6-2-18-38-64-42-34-52-22-10-14-30-60(52)48-64/h9-16,21-24,29-32,45-46H,1-8,17-20,25-28,33-44,47-50H2
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n/an/a 205n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release


Bioorg Med Chem Lett 21: 88-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.070
BindingDB Entry DOI: 10.7270/Q2VT1SDX
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238583
PNG
(CHEMBL4084438)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a 278n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50445324
PNG
(CHEMBL3104237)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)|
Show InChI InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1
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n/an/a 980n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at Sprague-Dawley rat alpha6/alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by volt...


J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238612
PNG
(CHEMBL4089727)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](NC1=O)C(O)=O)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
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UniChem
Article
PubMed
n/an/a 5.10E+3n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of noradrenaline uptake in rat synaptosomal fraction


J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238587
PNG
(CHEMBL4092192)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50445331
PNG
(CHEMBL3104245)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
Show InChI InChI=1S/C58H92N18O18S5/c1-7-28(4)44-56(92)70-36(45(60)81)22-96-98-24-38-51(87)68-34(20-78)49(85)66-32(16-30-18-61-26-62-30)57(93)75-13-8-10-40(75)53(89)73-43(27(2)3)55(91)72-39(25-99-97-23-37(50(86)71-38)64-42(80)17-59)52(88)67-33(19-77)48(84)63-29(5)46(82)65-31(12-15-95-6)47(83)69-35(21-79)58(94)76-14-9-11-41(76)54(90)74-44/h18,26-29,31-41,43-44,77-79H,7-17,19-25,59H2,1-6H3,(H2,60,81)(H,61,62)(H,63,84)(H,64,80)(H,65,82)(H,66,85)(H,67,88)(H,68,87)(H,69,83)(H,70,92)(H,71,86)(H,72,91)(H,73,89)(H,74,90)/t28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-/m0/s1
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UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days b...


J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238588
PNG
(CHEMBL4099937)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238613
PNG
(CHEMBL4061690)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238618
PNG
(CHEMBL4081935)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4


(Rattus norvegicus-Rattus norvegicus (Rat))
BDBM50238614
PNG
(CHEMBL4089306)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
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PC cid
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UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL




J Med Chem 60: 5826-5833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00546
BindingDB Entry DOI: 10.7270/Q28C9ZHM
More data for this
Ligand-Target Pair