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Compile Data Set for Download or QSAR

Found 32 hits of ic50 for UniProtKB: P04757   
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
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
Show InChI InChI=1/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-/s2
PDB

UniProtKB/SwissProt

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Article
PubMed
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
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
Show InChI InChI=1/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-/s2
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n/an/a 1.5n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current at -70 ...


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))
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
Show InChI InChI=1/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-/s2
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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/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
Show InChI InChI=1/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-/s2
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PubMed
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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[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](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)C(C)C
Show InChI InChI=1/C79H125N27O25S4/c1-8-36(6)59-74(127)96-46(61(84)114)29-132-133-30-47-66(119)95-45(28-107)65(118)94-43(25-55(83)111)77(130)106-22-12-16-52(106)71(124)100-57(34(2)3)73(126)99-49(32-135-134-31-48(67(120)97-47)98-70(123)51-15-11-21-105(51)78(131)44(26-56(112)113)92-62(115)39(80)13-9-19-88-79(85)86)68(121)103-60(37(7)108)75(128)101-58(35(4)5)72(125)91-41(23-38-27-87-33-89-38)64(117)93-42(24-54(82)110)76(129)104-20-10-14-50(104)69(122)90-40(63(116)102-59)17-18-53(81)109/h27,33-37,39-52,57-60,107-108H,8-26,28-32,80H2,1-7H3,(H2,81,109)(H2,82,110)(H2,83,111)(H2,84,114)(H,87,89)(H,90,122)(H,91,125)(H,92,115)(H,93,117)(H,94,118)(H,95,119)(H,96,127)(H,97,120)(H,98,123)(H,99,126)(H,100,124)(H,101,128)(H,102,116)(H,103,121)(H,112,113)(H4,85,86,88)/t36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-,60-/s2
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n/an/a 30n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 6...


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))
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
Show InChI InChI=1/C59H94N18O18S5/c1-7-29(4)45-57(93)71-37(46(61)82)23-97-99-25-39-52(88)69-35(21-79)50(86)67-33(17-31-19-62-27-63-31)58(94)76-14-8-12-41(76)54(90)74-44(28(2)3)56(92)73-40(26-100-98-24-38(51(87)72-39)65-43(81)18-60)53(89)68-34(20-78)49(85)64-30(5)47(83)66-32(11-10-16-96-6)48(84)70-36(22-80)59(95)77-15-9-13-42(77)55(91)75-45/h19,27-30,32-42,44-45,78-80H,7-18,20-26,60H2,1-6H3,(H2,61,82)(H,62,63)(H,64,85)(H,65,81)(H,66,83)(H,67,86)(H,68,89)(H,69,88)(H,70,84)(H,71,93)(H,72,87)(H,73,92)(H,74,90)(H,75,91)/t29-,30-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-,45-/s2
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n/an/a 34n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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))
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
Show InChI InChI=1/C59H94N18O17S5/c1-8-29(4)45-57(92)71-37(46(61)81)23-96-98-25-39-52(87)70-36(22-79)50(85)68-34(18-32-20-62-27-63-32)59(94)77-16-10-14-42(77)54(89)74-44(28(2)3)56(91)73-40(26-99-97-24-38(51(86)72-39)66-43(80)19-60)53(88)69-35(21-78)49(84)64-30(5)47(82)67-33(12-11-17-95-7)48(83)65-31(6)58(93)76-15-9-13-41(76)55(90)75-45/h20,27-31,33-42,44-45,78-79H,8-19,21-26,60H2,1-7H3,(H2,61,81)(H,62,63)(H,64,84)(H,65,83)(H,66,80)(H,67,82)(H,68,85)(H,69,88)(H,70,87)(H,71,92)(H,72,86)(H,73,91)(H,74,89)(H,75,90)/t29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-,45-/s2
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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
Show InChI InChI=1/C62H92N18O19S5/c1-30(2)48-60(97)77-44-28-104-102-26-42(68-47(85)20-63)55(92)76-43(56(93)73-39(23-82)54(91)71-37(19-33-21-65-29-66-33)61(98)79-15-6-10-46(79)59(96)78-48)27-103-101-25-41(49(64)86)75-52(89)36(18-32-11-13-34(84)14-12-32)70-58(95)45-9-5-16-80(45)62(99)40(24-83)74-51(88)35(8-7-17-100-4)69-50(87)31(3)67-53(90)38(22-81)72-57(44)94/h11-14,21,29-31,35-46,48,81-84H,5-10,15-20,22-28,63H2,1-4H3,(H2,64,86)(H,65,66)(H,67,90)(H,68,85)(H,69,87)(H,70,95)(H,71,91)(H,72,94)(H,73,93)(H,74,88)(H,75,89)(H,76,92)(H,77,97)(H,78,96)/t31-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,48-/s2
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n/an/a 39n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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))
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
Show InChI InChI=1/C59H95N21O18S5/c1-28(2)44-56(96)77-40-26-103-101-24-38(68-43(84)18-60)51(91)76-39(52(92)73-35(21-82)50(90)71-33(17-30-19-64-27-66-30)57(97)79-14-7-12-42(79)55(95)78-44)25-102-100-23-37(45(61)85)75-48(88)31(9-5-13-65-59(62)63)70-54(94)41-11-6-15-80(41)58(98)36(22-83)74-47(87)32(10-8-16-99-4)69-46(86)29(3)67-49(89)34(20-81)72-53(40)93/h19,27-29,31-42,44,81-83H,5-18,20-26,60H2,1-4H3,(H2,61,85)(H,64,66)(H,67,89)(H,68,84)(H,69,86)(H,70,94)(H,71,90)(H,72,93)(H,73,92)(H,74,87)(H,75,88)(H,76,91)(H,77,96)(H,78,95)(H4,62,63,65)/t29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-/s2
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n/an/a 41n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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
Show InChI InChI=1/C56H88N18O18S5/c1-26(2)42-54(90)71-38-24-97-95-22-36(63-41(78)16-57)49(85)70-37(50(86)67-33(19-76)48(84)65-31(15-29-17-59-25-60-29)55(91)73-12-7-11-40(73)53(89)72-42)23-96-94-21-35(43(58)79)69-45(81)28(4)62-52(88)39-10-6-13-74(39)56(92)34(20-77)68-46(82)30(9-8-14-93-5)64-44(80)27(3)61-47(83)32(18-75)66-51(38)87/h17,25-28,30-40,42,75-77H,6-16,18-24,57H2,1-5H3,(H2,58,79)(H,59,60)(H,61,83)(H,62,88)(H,63,78)(H,64,80)(H,65,84)(H,66,87)(H,67,86)(H,68,82)(H,69,81)(H,70,85)(H,71,90)(H,72,89)/t27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-/s2
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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
Show InChI InChI=1/C62H100N18O18S5/c1-8-31(5)47-59(95)68-34(13-12-18-99-7)50(86)72-38(24-83)62(98)80-17-11-15-44(80)57(93)78-48(32(6)9-2)60(96)73-39(49(64)85)25-100-102-27-41-54(90)70-36(22-81)51(87)69-35(19-33-21-65-29-66-33)61(97)79-16-10-14-43(79)56(92)76-46(30(3)4)58(94)75-42(55(91)71-37(23-82)52(88)77-47)28-103-101-26-40(53(89)74-41)67-45(84)20-63/h21,29-32,34-44,46-48,81-83H,8-20,22-28,63H2,1-7H3,(H2,64,85)(H,65,66)(H,67,84)(H,68,95)(H,69,87)(H,70,90)(H,71,91)(H,72,86)(H,73,96)(H,74,89)(H,75,94)(H,76,92)(H,77,88)(H,78,93)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,46-,47-,48-/s2
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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
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
Show InChI InChI=1/C53H83N15O15S4/c1-25(2)17-32-45(75)61-33(18-29-11-13-30(70)14-12-29)46(76)64-35(42(56)72)21-84-86-24-38-50(80)63-34(20-69)47(77)57-27(5)43(73)60-31(9-7-15-54)53(83)68-16-8-10-39(68)51(81)66-37(23-87-85-22-36(49(79)65-38)59-40(71)19-55)48(78)58-28(6)44(74)67-41(26(3)4)52(82)62-32/h11-14,25-28,31-39,41,69-70H,7-10,15-24,54-55H2,1-6H3,(H2,56,72)(H,57,77)(H,58,78)(H,59,71)(H,60,73)(H,61,75)(H,62,82)(H,63,80)(H,64,76)(H,65,79)(H,66,81)(H,67,74)/t27-,28-,31-,32-,33-,34-,35+,36-,37-,38-,39-,41-/s2
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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
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
Show InChI InChI=1/C59H94N18O17S5/c1-8-29(4)45-57(92)71-37(46(61)81)23-96-98-25-39-51(86)65-31(6)48(83)68-34(18-32-20-62-27-63-32)58(93)76-15-9-13-41(76)54(89)74-44(28(2)3)56(91)73-40(26-99-97-24-38(52(87)72-39)66-43(80)19-60)53(88)69-35(21-78)50(85)64-30(5)47(82)67-33(12-11-17-95-7)49(84)70-36(22-79)59(94)77-16-10-14-42(77)55(90)75-45/h20,27-31,33-42,44-45,78-79H,8-19,21-26,60H2,1-7H3,(H2,61,81)(H,62,63)(H,64,85)(H,65,86)(H,66,80)(H,67,82)(H,68,83)(H,69,88)(H,70,84)(H,71,92)(H,72,87)(H,73,91)(H,74,89)(H,75,90)/t29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-,45-/s2
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n/an/a 64n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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
Show InChI InChI=1/C57H88N18O20S5/c1-26(2)43-55(93)72-38-24-100-98-22-36(63-41(79)16-58)50(88)71-37(51(89)68-33(19-77)49(87)66-31(14-28-17-60-25-61-28)56(94)74-11-6-10-40(74)54(92)73-43)23-99-97-21-35(44(59)82)70-47(85)30(15-42(80)81)65-53(91)39-9-5-12-75(39)57(95)34(20-78)69-46(84)29(8-7-13-96-4)64-45(83)27(3)62-48(86)32(18-76)67-52(38)90/h17,25-27,29-40,43,76-78H,5-16,18-24,58H2,1-4H3,(H2,59,82)(H,60,61)(H,62,86)(H,63,79)(H,64,83)(H,65,91)(H,66,87)(H,67,90)(H,68,89)(H,69,84)(H,70,85)(H,71,88)(H,72,93)(H,73,92)(H,80,81)/t27-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,43-/s2
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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
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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/C59H94N18O17S4/c1-9-28(5)44-56(91)69-35(21-79)59(94)77-16-12-14-41(77)54(89)75-45(29(6)10-2)57(92)70-36(46(61)81)22-95-97-25-39-52(87)68-34(20-78)49(84)67-33(17-32-19-62-26-63-32)58(93)76-15-11-13-40(76)53(88)73-43(27(3)4)55(90)72-38(24-98-96-23-37(51(86)71-39)66-42(80)18-60)50(85)65-30(7)47(82)64-31(8)48(83)74-44/h19,26-31,33-41,43-45,78-79H,9-18,20-25,60H2,1-8H3,(H2,61,81)(H,62,63)(H,64,82)(H,65,85)(H,66,80)(H,67,84)(H,68,87)(H,69,91)(H,70,92)(H,71,86)(H,72,90)(H,73,88)(H,74,83)(H,75,89)/t28-,29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-,45-/s2
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n/an/a 101n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/C65H97N23O21S4/c1-6-29(4)50-62(105)84-42(65(108)109)25-113-110-22-39(75-48(93)18-66)56(99)83-41-24-112-111-23-40(82-51(94)30(5)74-59(102)43-9-7-11-87(43)63(106)36(14-32-20-71-27-73-32)79-55(98)38(21-89)81-58(41)101)57(100)76-35(16-46(68)91)54(97)85-49(28(2)3)61(104)78-34(15-45(67)90)52(95)80-37(17-47(69)92)64(107)88-12-8-10-44(88)60(103)77-33(53(96)86-50)13-31-19-70-26-72-31/h19-20,26-30,33-44,49-50,89H,6-18,21-25,66H2,1-5H3,(H2,67,90)(H2,68,91)(H2,69,92)(H,70,72)(H,71,73)(H,74,102)(H,75,93)(H,76,100)(H,77,103)(H,78,104)(H,79,98)(H,80,95)(H,81,101)(H,82,94)(H,83,99)(H,84,105)(H,85,97)(H,86,96)(H,108,109)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44-,49-,50-/s2
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n/an/a 147n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current at -80 ...


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
Show InChI InChI=1/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-/s2
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n/an/a 148n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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
Show InChI InChI=1/C59H94N18O17S5/c1-8-29(4)45-57(92)71-37(46(61)81)23-96-98-26-40-53(88)69-35(21-78)50(85)68-34(18-32-20-62-27-63-32)58(93)76-15-9-13-41(76)54(89)74-44(28(2)3)56(91)73-39(25-99-97-24-38(52(87)72-40)66-43(80)19-60)51(86)65-30(5)47(82)64-31(6)48(83)67-33(12-11-17-95-7)49(84)70-36(22-79)59(94)77-16-10-14-42(77)55(90)75-45/h20,27-31,33-42,44-45,78-79H,8-19,21-26,60H2,1-7H3,(H2,61,81)(H,62,63)(H,64,82)(H,65,86)(H,66,80)(H,67,83)(H,68,85)(H,69,88)(H,70,84)(H,71,92)(H,72,87)(H,73,91)(H,74,89)(H,75,90)/t29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-,45-/s2
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n/an/a 178n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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))
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
Show InChI InChI=1/C60H96N18O18S5/c1-8-29(4)45-58(94)71-38(46(62)82)23-98-99-25-40-52(88)69-36(21-80)51(87)67-34(18-32-19-63-27-64-32)59(95)77-15-9-13-42(77)55(91)75-44(28(2)3)57(93)74-41(26-101-100-24-39(54(90)73-40)72-47(83)30(5)61)53(89)68-35(20-79)50(86)65-31(6)48(84)66-33(12-11-17-97-7)49(85)70-37(22-81)60(96)78-16-10-14-43(78)56(92)76-45/h19,27-31,33-45,79-81H,8-18,20-26,61H2,1-7H3,(H2,62,82)(H,63,64)(H,65,86)(H,66,84)(H,67,87)(H,68,89)(H,69,88)(H,70,85)(H,71,94)(H,72,83)(H,73,90)(H,74,93)(H,75,91)(H,76,92)/t29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/s2
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n/an/a 278n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/C63H95N21O19S4/c1-8-29(4)48-60(99)80-42(63(102)103)25-107-104-22-39(73-46(87)18-64)54(93)79-41-24-106-105-23-40(78-50(89)31(6)70-57(96)43-11-10-14-84(43)62(101)37(16-34-20-67-27-69-34)76-53(92)38(21-85)77-56(41)95)55(94)74-36(17-45(65)86)52(91)81-47(28(2)3)59(98)71-30(5)49(88)72-32(7)61(100)83-13-9-12-44(83)58(97)75-35(51(90)82-48)15-33-19-66-26-68-33/h19-20,26-32,35-44,47-48,85H,8-18,21-25,64H2,1-7H3,(H2,65,86)(H,66,68)(H,67,69)(H,70,96)(H,71,98)(H,72,88)(H,73,87)(H,74,94)(H,75,97)(H,76,92)(H,77,95)(H,78,89)(H,79,93)(H,80,99)(H,81,91)(H,82,90)(H,102,103)/t29-,30-,31-,32-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44-,47-,48-/s2
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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))
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
Show InChI InChI=1/C57H92N18O18S5/c1-8-27(4)43-56(92)70-36(44(59)80)21-95-97-23-38-52(88)69-35(20-78)50(86)66-32(15-30-17-60-25-61-30)57(93)75-13-9-12-40(75)54(90)73-42(26(2)3)55(91)72-39(24-98-96-22-37(51(87)71-38)64-41(79)16-58)53(89)68-34(19-77)49(85)62-28(5)45(81)65-31(11-10-14-94-7)47(83)67-33(18-76)48(84)63-29(6)46(82)74-43/h17,25-29,31-40,42-43,76-78H,8-16,18-24,58H2,1-7H3,(H2,59,80)(H,60,61)(H,62,85)(H,63,84)(H,64,79)(H,65,81)(H,66,86)(H,67,83)(H,68,89)(H,69,88)(H,70,92)(H,71,87)(H,72,91)(H,73,90)(H,74,82)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-,43-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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))
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
Show InChI InChI=1/C57H90N18O18S5/c1-6-27(2)43-55(91)70-36(44(59)80)22-95-97-25-39-52(88)68-34(20-77)49(85)66-32(16-30-18-60-26-61-30)56(92)74-13-7-11-40(74)53(89)63-29(4)46(82)71-38(24-98-96-23-37(50(86)72-39)64-42(79)17-58)51(87)67-33(19-76)48(84)62-28(3)45(81)65-31(10-9-15-94-5)47(83)69-35(21-78)57(93)75-14-8-12-41(75)54(90)73-43/h18,26-29,31-41,43,76-78H,6-17,19-25,58H2,1-5H3,(H2,59,80)(H,60,61)(H,62,84)(H,63,89)(H,64,79)(H,65,81)(H,66,85)(H,67,87)(H,68,88)(H,69,83)(H,70,91)(H,71,82)(H,72,86)(H,73,90)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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
Show InChI InChI=1/C56H88N18O18S4/c1-7-26(4)42-54(90)68-34(43(58)79)20-93-95-22-36-49(85)66-32(18-76)47(83)64-30(14-29-16-59-24-60-29)55(91)73-12-8-10-38(73)51(87)71-41(25(2)3)53(89)70-37(23-96-94-21-35(48(84)69-36)63-40(78)15-57)50(86)65-31(17-75)46(82)62-27(5)44(80)61-28(6)45(81)67-33(19-77)56(92)74-13-9-11-39(74)52(88)72-42/h16,24-28,30-39,41-42,75-77H,7-15,17-23,57H2,1-6H3,(H2,58,79)(H,59,60)(H,61,80)(H,62,82)(H,63,78)(H,64,83)(H,65,86)(H,66,85)(H,67,81)(H,68,90)(H,69,84)(H,70,89)(H,71,87)(H,72,88)/t26-,27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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
Show InChI InChI=1/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-/s2
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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))
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
Show InChI InChI=1/C56H92N16O18S5/c1-8-27(4)42-54(88)66-34(43(58)77)22-92-94-24-36-49(83)64-32(20-74)47(81)60-29(6)55(89)71-15-9-13-38(71)51(85)69-41(26(2)3)53(87)68-37(25-95-93-23-35(48(82)67-36)61-40(76)18-57)50(84)63-31(19-73)46(80)59-28(5)44(78)62-30(12-11-17-91-7)45(79)65-33(21-75)56(90)72-16-10-14-39(72)52(86)70-42/h26-39,41-42,73-75H,8-25,57H2,1-7H3,(H2,58,77)(H,59,80)(H,60,81)(H,61,76)(H,62,78)(H,63,84)(H,64,83)(H,65,79)(H,66,88)(H,67,82)(H,68,87)(H,69,85)(H,70,86)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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
Show InChI InChI=1/C57H92N18O18S5/c1-8-27(4)43-56(92)70-36(44(59)80)21-95-97-23-38-52(88)68-34(19-77)50(86)66-32(15-30-17-60-25-61-30)48(84)62-29(6)46(82)73-42(26(2)3)55(91)72-39(24-98-96-22-37(51(87)71-38)64-41(79)16-58)53(89)67-33(18-76)49(85)63-28(5)45(81)65-31(11-10-14-94-7)47(83)69-35(20-78)57(93)75-13-9-12-40(75)54(90)74-43/h17,25-29,31-40,42-43,76-78H,8-16,18-24,58H2,1-7H3,(H2,59,80)(H,60,61)(H,62,84)(H,63,85)(H,64,79)(H,65,81)(H,66,86)(H,67,89)(H,68,88)(H,69,83)(H,70,92)(H,71,87)(H,72,91)(H,73,82)(H,74,90)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-,43-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...


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 subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50241747
PNG
(3-demethoxy-2alpha,3alpha-methylenedioxyerythrocul...)
Show SMILES COC(=O)c1cc2c(CCN3CCC4=C[C@@H]5OCO[C@@H]5C[C@]234)cc1OC
Show InChI InChI=1/C20H23NO5/c1-23-16-7-12-3-5-21-6-4-13-8-17-18(26-11-25-17)10-20(13,21)15(12)9-14(16)19(22)24-2/h7-9,17-18H,3-6,10-11H2,1-2H3/t17-,18+,20-/s2
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n/an/a 7.70E+4n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha3beta4 nicotinic receptor expressed in KXalpha3beta4R2 cells assessed as nicotine-induced calcium fluorescence


J Nat Prod 69: 1514-6 (2006)


Article DOI: 10.1021/np060291a
BindingDB Entry DOI: 10.7270/Q2445M85
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50241746
PNG
(15-amido-3-demethoxy-2alpha,3alpha-methylenedioxye...)
Show SMILES COc1cc2CCN3CCC4=C[C@@H]5OCO[C@@H]5C[C@]34c2cc1C(N)=O
Show InChI InChI=1/C19H22N2O4/c1-23-15-6-11-2-4-21-5-3-12-7-16-17(25-10-24-16)9-19(12,21)14(11)8-13(15)18(20)22/h6-8,16-17H,2-5,9-10H2,1H3,(H2,20,22)/t16-,17+,19-/s2
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n/an/a 9.40E+4n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha3beta4 nicotinic receptor expressed in KXalpha3beta4R2 cells assessed as nicotine-induced calcium fluorescence


J Nat Prod 69: 1514-6 (2006)


Article DOI: 10.1021/np060291a
BindingDB Entry DOI: 10.7270/Q2445M85
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50241748
PNG
(CHEMBL518059 | dihydro-beta-erythroidine)
Show SMILES CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
Show InChI InChI=1/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16+/s2
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n/an/a 1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Activity at rat alpha3beta4 nicotinic receptor expressed in KXalpha3beta4R2 cells assessed as nicotine-induced 86Rb+ efflux


J Nat Prod 69: 1514-6 (2006)


Article DOI: 10.1021/np060291a
BindingDB Entry DOI: 10.7270/Q2445M85
More data for this
Ligand-Target Pair