Found 49 hits with Last Name = 'armishaw' and Initial = 'cj' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001695
(CHEMBL3238085)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C59H81N15O16S4/c1-4-11-37-50(80)67-39(21-32-15-17-34(76)18-16-32)52(82)73-45(59(89)90)29-94-93-28-44-56(86)70-41(25-75)53(83)69-40(22-33-24-61-30-62-33)58(88)74-19-10-14-46(74)57(87)65-36(6-3)49(79)71-43(27-92-91-26-42(54(84)72-44)63-47(77)23-60)55(85)68-38(20-31-12-8-7-9-13-31)51(81)64-35(5-2)48(78)66-37/h7-9,12-13,15-18,24,30,35-46,75-76H,4-6,10-11,14,19-23,25-29,60H2,1-3H3,(H,61,62)(H,63,77)(H,64,81)(H,65,87)(H,66,78)(H,67,80)(H,68,85)(H,69,83)(H,70,86)(H,71,79)(H,72,84)(H,73,82)(H,89,90)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells after 2 hrs by betaplate counting analysis |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001698
(CHEMBL3238083)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H81N15O16S4/c1-3-10-37-50(80)67-39(22-33-15-17-35(77)18-16-33)52(82)73-45(60(90)91)30-95-94-28-43-56(86)70-41(26-76)53(83)69-40(23-34-25-62-31-63-34)58(88)75-20-9-14-47(75)59(89)74-19-8-13-46(74)57(87)72-44(29-93-92-27-42(54(84)71-43)64-48(78)24-61)55(85)68-38(21-32-11-6-5-7-12-32)51(81)65-36(4-2)49(79)66-37/h5-7,11-12,15-18,25,31,36-47,76-77H,3-4,8-10,13-14,19-24,26-30,61H2,1-2H3,(H,62,63)(H,64,78)(H,65,81)(H,66,79)(H,67,80)(H,68,85)(H,69,83)(H,70,86)(H,71,84)(H,72,87)(H,73,82)(H,90,91)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells after 2 hrs by betaplate counting analysis |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001696
(CHEMBL3238023)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(C)C)C(O)=O)[C@H](C)O |r| Show InChI InChI=1S/C54H81N13O17S4/c1-25(2)17-31-44(73)58-32(18-29-11-13-30(70)14-12-29)45(74)63-37(54(83)84)24-88-87-23-36-49(78)60-33(20-68)46(75)65-42(28(6)69)53(82)67-16-8-10-39(67)52(81)66-15-7-9-38(66)50(79)62-35(22-86-85-21-34(48(77)61-36)57-40(71)19-55)47(76)56-27(5)43(72)64-41(26(3)4)51(80)59-31/h11-14,25-28,31-39,41-42,68-70H,7-10,15-24,55H2,1-6H3,(H,56,76)(H,57,71)(H,58,73)(H,59,80)(H,60,78)(H,61,77)(H,62,79)(H,63,74)(H,64,72)(H,65,75)(H,83,84)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 851 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells after 2 hrs by betaplate counting analysis |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001701
(CHEMBL3238086)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C59H85N13O16S4/c1-5-9-17-38-58(86)72-23-13-18-46(72)57(85)63-36(8-4)49(77)69-43-29-90-89-28-42(61-47(75)26-60)54(82)70-44(56(84)68-41(27-73)53(81)65-38)30-91-92-31-45(59(87)88)71-52(80)40(25-33-19-21-34(74)22-20-33)66-50(78)37(14-6-2)64-48(76)35(7-3)62-51(79)39(67-55(43)83)24-32-15-11-10-12-16-32/h10-12,15-16,19-22,35-46,73-74H,5-9,13-14,17-18,23-31,60H2,1-4H3,(H,61,75)(H,62,79)(H,63,85)(H,64,76)(H,65,81)(H,66,78)(H,67,83)(H,68,84)(H,69,77)(H,70,82)(H,71,80)(H,87,88)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 980 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells after 2 hrs by betaplate counting analysis |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001702
(CHEMBL3238084)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H85N13O16S4/c1-4-7-16-38-58(86)73-24-12-18-47(73)59(87)72-23-11-17-46(72)57(85)70-44-31-91-90-29-42(62-48(76)27-61)54(82)69-43(56(84)68-41(28-74)53(81)65-38)30-92-93-32-45(60(88)89)71-52(80)40(26-34-19-21-35(75)22-20-34)66-50(78)37(13-5-2)64-49(77)36(6-3)63-51(79)39(67-55(44)83)25-33-14-9-8-10-15-33/h8-10,14-15,19-22,36-47,74-75H,4-7,11-13,16-18,23-32,61H2,1-3H3,(H,62,76)(H,63,79)(H,64,77)(H,65,81)(H,66,78)(H,67,83)(H,68,84)(H,69,82)(H,70,85)(H,71,80)(H,88,89)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.11E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells after 2 hrs by betaplate counting analysis |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Homo sapiens (Human)) | BDBM50001695
(CHEMBL3238085)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C59H81N15O16S4/c1-4-11-37-50(80)67-39(21-32-15-17-34(76)18-16-32)52(82)73-45(59(89)90)29-94-93-28-44-56(86)70-41(25-75)53(83)69-40(22-33-24-61-30-62-33)58(88)74-19-10-14-46(74)57(87)65-36(6-3)49(79)71-43(27-92-91-26-42(54(84)72-44)63-47(77)23-60)55(85)68-38(20-31-12-8-7-9-13-31)51(81)64-35(5-2)48(78)66-37/h7-9,12-13,15-18,24,30,35-46,75-76H,4-6,10-11,14,19-23,25-29,60H2,1-3H3,(H,61,62)(H,63,77)(H,64,81)(H,65,87)(H,66,78)(H,67,80)(H,68,85)(H,69,83)(H,70,86)(H,71,79)(H,72,84)(H,73,82)(H,89,90)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Inhibition of alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-evoked current by voltag... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001696
(CHEMBL3238023)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(C)C)C(O)=O)[C@H](C)O |r| Show InChI InChI=1S/C54H81N13O17S4/c1-25(2)17-31-44(73)58-32(18-29-11-13-30(70)14-12-29)45(74)63-37(54(83)84)24-88-87-23-36-49(78)60-33(20-68)46(75)65-42(28(6)69)53(82)67-16-8-10-39(67)52(81)66-15-7-9-38(66)50(79)62-35(22-86-85-21-34(48(77)61-36)57-40(71)19-55)47(76)56-27(5)43(72)64-41(26(3)4)51(80)59-31/h11-14,25-28,31-39,41-42,68-70H,7-10,15-24,55H2,1-6H3,(H,56,76)(H,57,71)(H,58,73)(H,59,80)(H,60,78)(H,61,77)(H,62,79)(H,63,74)(H,64,72)(H,65,75)(H,83,84)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001696
(CHEMBL3238023)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(C)C)C(O)=O)[C@H](C)O |r| Show InChI InChI=1S/C54H81N13O17S4/c1-25(2)17-31-44(73)58-32(18-29-11-13-30(70)14-12-29)45(74)63-37(54(83)84)24-88-87-23-36-49(78)60-33(20-68)46(75)65-42(28(6)69)53(82)67-16-8-10-39(67)52(81)66-15-7-9-38(66)50(79)62-35(22-86-85-21-34(48(77)61-36)57-40(71)19-55)47(76)56-27(5)43(72)64-41(26(3)4)51(80)59-31/h11-14,25-28,31-39,41-42,68-70H,7-10,15-24,55H2,1-6H3,(H,56,76)(H,57,71)(H,58,73)(H,59,80)(H,60,78)(H,61,77)(H,62,79)(H,63,74)(H,64,72)(H,65,75)(H,83,84)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes by voltage clamp technique |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Homo sapiens (Human)) | BDBM50001697
(CHEMBL3238027)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@]3([H])CCCN3C(=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])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](C)NC2=O)C(C)C)[C@@H](C)CC)C(O)=O |r| Show InChI InChI=1S/C65H97N23O21S4/c1-6-29(4)50-62(105)84-42(65(108)109)25-113-112-24-41-58(101)81-38(21-89)55(98)79-36(14-32-20-71-27-73-32)63(106)87-11-7-9-43(87)59(102)74-30(5)51(94)82-40(23-111-110-22-39(56(99)83-41)75-48(93)18-66)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-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 97 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at alpha3beta4 nAChR (unknown origin) |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001695
(CHEMBL3238085)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C59H81N15O16S4/c1-4-11-37-50(80)67-39(21-32-15-17-34(76)18-16-32)52(82)73-45(59(89)90)29-94-93-28-44-56(86)70-41(25-75)53(83)69-40(22-33-24-61-30-62-33)58(88)74-19-10-14-46(74)57(87)65-36(6-3)49(79)71-43(27-92-91-26-42(54(84)72-44)63-47(77)23-60)55(85)68-38(20-31-12-8-7-9-13-31)51(81)64-35(5-2)48(78)66-37/h7-9,12-13,15-18,24,30,35-46,75-76H,4-6,10-11,14,19-23,25-29,60H2,1-3H3,(H,61,62)(H,63,77)(H,64,81)(H,65,87)(H,66,78)(H,67,80)(H,68,85)(H,69,83)(H,70,86)(H,71,79)(H,72,84)(H,73,82)(H,89,90)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 183 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001696
(CHEMBL3238023)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(C)C)C(O)=O)[C@H](C)O |r| Show InChI InChI=1S/C54H81N13O17S4/c1-25(2)17-31-44(73)58-32(18-29-11-13-30(70)14-12-29)45(74)63-37(54(83)84)24-88-87-23-36-49(78)60-33(20-68)46(75)65-42(28(6)69)53(82)67-16-8-10-39(67)52(81)66-15-7-9-38(66)50(79)62-35(22-86-85-21-34(48(77)61-36)57-40(71)19-55)47(76)56-27(5)43(72)64-41(26(3)4)51(80)59-31/h11-14,25-28,31-39,41-42,68-70H,7-10,15-24,55H2,1-6H3,(H,56,76)(H,57,71)(H,58,73)(H,59,80)(H,60,78)(H,61,77)(H,62,79)(H,63,74)(H,64,72)(H,65,75)(H,83,84)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 265 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001698
(CHEMBL3238083)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H81N15O16S4/c1-3-10-37-50(80)67-39(22-33-15-17-35(77)18-16-33)52(82)73-45(60(90)91)30-95-94-28-43-56(86)70-41(26-76)53(83)69-40(23-34-25-62-31-63-34)58(88)75-20-9-14-47(75)59(89)74-19-8-13-46(74)57(87)72-44(29-93-92-27-42(54(84)71-43)64-48(78)24-61)55(85)68-38(21-32-11-6-5-7-12-32)51(81)65-36(4-2)49(79)66-37/h5-7,11-12,15-18,25,31,36-47,76-77H,3-4,8-10,13-14,19-24,26-30,61H2,1-2H3,(H,62,63)(H,64,78)(H,65,81)(H,66,79)(H,67,80)(H,68,85)(H,69,83)(H,70,86)(H,71,84)(H,72,87)(H,73,82)(H,90,91)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 298 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001699
(CHEMBL3238069)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H83N15O16S4/c1-4-7-14-38-51(81)68-40(22-33-16-18-35(77)19-17-33)53(83)74-46(60(90)91)30-95-94-29-45-57(87)71-42(26-76)54(84)70-41(23-34-25-62-31-63-34)59(89)75-20-11-15-47(75)58(88)66-37(6-3)50(80)72-44(28-93-92-27-43(55(85)73-45)64-48(78)24-61)56(86)69-39(21-32-12-9-8-10-13-32)52(82)65-36(5-2)49(79)67-38/h8-10,12-13,16-19,25,31,36-47,76-77H,4-7,11,14-15,20-24,26-30,61H2,1-3H3,(H,62,63)(H,64,78)(H,65,82)(H,66,88)(H,67,79)(H,68,81)(H,69,86)(H,70,84)(H,71,87)(H,72,80)(H,73,85)(H,74,83)(H,90,91)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 307 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001700
(CHEMBL3238070)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H87N13O16S4/c1-5-9-17-38-51(79)67-41(26-34-20-22-35(75)23-21-34)53(81)72-46(60(88)89)32-93-92-31-45-57(85)69-42(28-74)54(82)66-39(18-10-6-2)59(87)73-24-14-19-47(73)58(86)64-37(8-4)50(78)70-44(30-91-90-29-43(55(83)71-45)62-48(76)27-61)56(84)68-40(25-33-15-12-11-13-16-33)52(80)63-36(7-3)49(77)65-38/h11-13,15-16,20-23,36-47,74-75H,5-10,14,17-19,24-32,61H2,1-4H3,(H,62,76)(H,63,80)(H,64,86)(H,65,77)(H,66,82)(H,67,79)(H,68,84)(H,69,85)(H,70,78)(H,71,83)(H,72,81)(H,88,89)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 310 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001701
(CHEMBL3238086)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C59H85N13O16S4/c1-5-9-17-38-58(86)72-23-13-18-46(72)57(85)63-36(8-4)49(77)69-43-29-90-89-28-42(61-47(75)26-60)54(82)70-44(56(84)68-41(27-73)53(81)65-38)30-91-92-31-45(59(87)88)71-52(80)40(25-33-19-21-34(74)22-20-33)66-50(78)37(14-6-2)64-48(76)35(7-3)62-51(79)39(67-55(43)83)24-32-15-11-10-12-16-32/h10-12,15-16,19-22,35-46,73-74H,5-9,13-14,17-18,23-31,60H2,1-4H3,(H,61,75)(H,62,79)(H,63,85)(H,64,76)(H,65,81)(H,66,78)(H,67,83)(H,68,84)(H,69,77)(H,70,82)(H,71,80)(H,87,88)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 320 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001702
(CHEMBL3238084)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H85N13O16S4/c1-4-7-16-38-58(86)73-24-12-18-47(73)59(87)72-23-11-17-46(72)57(85)70-44-31-91-90-29-42(62-48(76)27-61)54(82)69-43(56(84)68-41(28-74)53(81)65-38)30-92-93-32-45(60(88)89)71-52(80)40(26-34-19-21-35(75)22-20-34)66-50(78)37(13-5-2)64-49(77)36(6-3)63-51(79)39(67-55(44)83)25-33-14-9-8-10-15-33/h8-10,14-15,19-22,36-47,74-75H,4-7,11-13,16-18,23-32,61H2,1-3H3,(H,62,76)(H,63,79)(H,64,77)(H,65,81)(H,66,78)(H,67,83)(H,68,84)(H,69,82)(H,70,85)(H,71,80)(H,88,89)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 345 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001704
(CHEMBL3238068)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C61H87N13O16S4/c1-4-7-16-38-51(79)67-41(27-35-20-22-36(76)23-21-35)53(81)72-46(61(89)90)33-94-93-31-44-57(85)69-42(29-75)54(82)66-39(17-8-5-2)59(87)74-25-13-19-48(74)60(88)73-24-12-18-47(73)58(86)71-45(32-92-91-30-43(55(83)70-44)63-49(77)28-62)56(84)68-40(26-34-14-10-9-11-15-34)52(80)64-37(6-3)50(78)65-38/h9-11,14-15,20-23,37-48,75-76H,4-8,12-13,16-19,24-33,62H2,1-3H3,(H,63,77)(H,64,80)(H,65,78)(H,66,82)(H,67,79)(H,68,84)(H,69,85)(H,70,83)(H,71,86)(H,72,81)(H,89,90)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 397 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001711
(CHEMBL3238073)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)[C@H](C)CC)C(O)=O |r| Show InChI InChI=1S/C57H85N15O16S4/c1-6-10-12-35-48(78)65-36(19-30-14-16-32(74)17-15-30)49(79)70-42(57(87)88)27-92-91-25-40-52(82)67-38(23-73)50(80)66-37(20-31-22-59-28-60-31)56(86)72-18-11-13-43(72)54(84)62-33(8-3)47(77)68-41(26-90-89-24-39(51(81)69-40)61-44(75)21-58)53(83)71-45(29(5)7-2)55(85)63-34(9-4)46(76)64-35/h14-17,22,28-29,33-43,45,73-74H,6-13,18-21,23-27,58H2,1-5H3,(H,59,60)(H,61,75)(H,62,84)(H,63,85)(H,64,76)(H,65,78)(H,66,80)(H,67,82)(H,68,77)(H,69,81)(H,70,79)(H,71,83)(H,87,88)/t29-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,45+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 463 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001725
(CHEMBL3238067)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C61H83N15O16S4/c1-3-5-13-38-51(81)68-40(23-34-16-18-36(78)19-17-34)53(83)74-46(61(91)92)31-96-95-29-44-57(87)71-42(27-77)54(84)70-41(24-35-26-63-32-64-35)59(89)76-21-10-15-48(76)60(90)75-20-9-14-47(75)58(88)73-45(30-94-93-28-43(55(85)72-44)65-49(79)25-62)56(86)69-39(22-33-11-7-6-8-12-33)52(82)66-37(4-2)50(80)67-38/h6-8,11-12,16-19,26,32,37-48,77-78H,3-5,9-10,13-15,20-25,27-31,62H2,1-2H3,(H,63,64)(H,65,79)(H,66,82)(H,67,80)(H,68,81)(H,69,86)(H,70,84)(H,71,87)(H,72,85)(H,73,88)(H,74,83)(H,91,92)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 469 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001726
(CHEMBL3238026)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](C)NC2=O)C(C)C)C(O)=O |r| Show InChI InChI=1S/C65H97N21O22S4/c1-29(2)14-35-53(95)83-44(65(107)108)26-112-111-25-43-59(101)79-39(21-87)55(97)78-38(16-33-20-69-28-71-33)64(106)85-12-6-8-45(85)60(102)72-31(5)51(93)81-42(24-110-109-23-41(57(99)82-43)73-48(90)18-66)58(100)80-40(22-88)56(98)84-50(30(3)4)62(104)76-36(17-47(67)89)54(96)77-37(15-32-19-68-27-70-32)63(105)86-13-7-9-46(86)61(103)74-34(52(94)75-35)10-11-49(91)92/h19-20,27-31,34-46,50,87-88H,6-18,21-26,66H2,1-5H3,(H2,67,89)(H,68,70)(H,69,71)(H,72,102)(H,73,90)(H,74,103)(H,75,94)(H,76,104)(H,77,96)(H,78,97)(H,79,101)(H,80,100)(H,81,93)(H,82,99)(H,83,95)(H,84,98)(H,91,92)(H,107,108)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 480 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes by voltage clamp technique |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Homo sapiens (Human)) | BDBM50001727
(CHEMBL3238025)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](C)NC2=O)[C@@H](C)CC)C(O)=O |r| Show InChI InChI=1S/C61H91N23O21S4/c1-5-26(2)47-59(102)82-40(61(104)105)23-109-108-22-39-57(100)79-36(19-85)54(97)78-35(12-30-17-67-25-70-30)60(103)84-10-6-7-41(84)58(101)72-28(4)49(92)80-38(21-107-106-20-37(56(99)81-39)74-45(89)15-62)55(98)71-27(3)48(91)68-18-46(90)73-33(13-43(64)87)51(94)77-34(14-44(65)88)52(95)75-31(8-9-42(63)86)50(93)76-32(53(96)83-47)11-29-16-66-24-69-29/h16-17,24-28,31-41,47,85H,5-15,18-23,62H2,1-4H3,(H2,63,86)(H2,64,87)(H2,65,88)(H,66,69)(H,67,70)(H,68,91)(H,71,98)(H,72,101)(H,73,90)(H,74,89)(H,75,95)(H,76,93)(H,77,94)(H,78,97)(H,79,100)(H,80,92)(H,81,99)(H,82,102)(H,83,96)(H,104,105)/t26-,27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,47-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 755 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Inhibition of human alpha3beta4 nAChR expressed in Xenopus laevis oocytes by two-electrode voltage clamp technique |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001729
(CHEMBL3238024)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)CN)C(=O)N[C@@]([H])(CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC2=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N1)[C@@H](C)O |r| Show InChI InChI=1S/C65H88N16O22S4/c1-31-52(89)78-51(32(2)83)61(98)73-39(23-48(67)85)63(100)79-18-6-11-45(79)59(96)71-37(24-50(87)88)54(91)77-44(65(102)103)30-107-106-28-42-58(95)74-40(26-82)55(92)72-38(22-34-14-16-35(84)17-15-34)62(99)81-20-8-13-47(81)64(101)80-19-7-12-46(80)60(97)76-43(29-105-104-27-41(56(93)75-42)69-49(86)25-66)57(94)70-36(53(90)68-31)21-33-9-4-3-5-10-33/h3-5,9-10,14-17,31-32,36-47,51,82-84H,6-8,11-13,18-30,66H2,1-2H3,(H2,67,85)(H,68,90)(H,69,86)(H,70,94)(H,71,96)(H,72,92)(H,73,98)(H,74,95)(H,75,93)(H,76,97)(H,77,91)(H,78,89)(H,87,88)(H,102,103)/t31-,32+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 770 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes by voltage clamp technique |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001730
(CHEMBL3238061)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C67H86N16O16S4/c1-3-5-15-44-57(88)75-46(24-37-18-20-40(85)21-19-37)59(90)82-53(67(98)99)34-103-102-33-52-64(95)79-49(30-84)61(92)78-48(26-39-29-69-35-71-39)66(97)83-22-11-17-54(83)65(96)73-42(4-2)56(87)80-51(32-101-100-31-50(62(93)81-52)72-55(86)27-68)63(94)76-45(23-36-12-7-6-8-13-36)58(89)77-47(60(91)74-44)25-38-28-70-43-16-10-9-14-41(38)43/h6-10,12-14,16,18-21,28-29,35,42,44-54,70,84-85H,3-5,11,15,17,22-27,30-34,68H2,1-2H3,(H,69,71)(H,72,86)(H,73,96)(H,74,91)(H,75,88)(H,76,94)(H,77,89)(H,78,92)(H,79,95)(H,80,87)(H,81,93)(H,82,90)(H,98,99)/t42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.73E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50001731
(CHEMBL3238089)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)[C@H](C)CC)C(O)=O |r| Show InChI InChI=1S/C56H83N15O16S4/c1-6-11-34-47(77)64-35(18-29-13-15-31(73)16-14-29)48(78)69-41(56(86)87)26-91-90-24-39-51(81)66-37(22-72)49(79)65-36(19-30-21-58-27-59-30)55(85)71-17-10-12-42(71)53(83)61-32(8-3)46(76)67-40(25-89-88-23-38(50(80)68-39)60-43(74)20-57)52(82)70-44(28(5)7-2)54(84)62-33(9-4)45(75)63-34/h13-16,21,27-28,32-42,44,72-73H,6-12,17-20,22-26,57H2,1-5H3,(H,58,59)(H,60,74)(H,61,83)(H,62,84)(H,63,75)(H,64,77)(H,65,79)(H,66,81)(H,67,76)(H,68,80)(H,69,78)(H,70,82)(H,86,87)/t28-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,44+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.93E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001730
(CHEMBL3238061)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C67H86N16O16S4/c1-3-5-15-44-57(88)75-46(24-37-18-20-40(85)21-19-37)59(90)82-53(67(98)99)34-103-102-33-52-64(95)79-49(30-84)61(92)78-48(26-39-29-69-35-71-39)66(97)83-22-11-17-54(83)65(96)73-42(4-2)56(87)80-51(32-101-100-31-50(62(93)81-52)72-55(86)27-68)63(94)76-45(23-36-12-7-6-8-13-36)58(89)77-47(60(91)74-44)25-38-28-70-43-16-10-9-14-41(38)43/h6-10,12-14,16,18-21,28-29,35,42,44-54,70,84-85H,3-5,11,15,17,22-27,30-34,68H2,1-2H3,(H,69,71)(H,72,86)(H,73,96)(H,74,91)(H,75,88)(H,76,94)(H,77,89)(H,78,92)(H,79,95)(H,80,87)(H,81,93)(H,82,90)(H,98,99)/t42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001731
(CHEMBL3238089)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)[C@H](C)CC)C(O)=O |r| Show InChI InChI=1S/C56H83N15O16S4/c1-6-11-34-47(77)64-35(18-29-13-15-31(73)16-14-29)48(78)69-41(56(86)87)26-91-90-24-39-51(81)66-37(22-72)49(79)65-36(19-30-21-58-27-59-30)55(85)71-17-10-12-42(71)53(83)61-32(8-3)46(76)67-40(25-89-88-23-38(50(80)68-39)60-43(74)20-57)52(82)70-44(28(5)7-2)54(84)62-33(9-4)45(75)63-34/h13-16,21,27-28,32-42,44,72-73H,6-12,17-20,22-26,57H2,1-5H3,(H,58,59)(H,60,74)(H,61,83)(H,62,84)(H,63,75)(H,64,77)(H,65,79)(H,66,81)(H,67,76)(H,68,80)(H,69,78)(H,70,82)(H,86,87)/t28-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,44+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001725
(CHEMBL3238067)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C61H83N15O16S4/c1-3-5-13-38-51(81)68-40(23-34-16-18-36(78)19-17-34)53(83)74-46(61(91)92)31-96-95-29-44-57(87)71-42(27-77)54(84)70-41(24-35-26-63-32-64-35)59(89)76-21-10-15-48(76)60(90)75-20-9-14-47(75)58(88)73-45(30-94-93-28-43(55(85)72-44)65-49(79)25-62)56(86)69-39(22-33-11-7-6-8-12-33)52(82)66-37(4-2)50(80)67-38/h6-8,11-12,16-19,26,32,37-48,77-78H,3-5,9-10,13-15,20-25,27-31,62H2,1-2H3,(H,63,64)(H,65,79)(H,66,82)(H,67,80)(H,68,81)(H,69,86)(H,70,84)(H,71,87)(H,72,85)(H,73,88)(H,74,83)(H,91,92)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001704
(CHEMBL3238068)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C61H87N13O16S4/c1-4-7-16-38-51(79)67-41(27-35-20-22-36(76)23-21-35)53(81)72-46(61(89)90)33-94-93-31-44-57(85)69-42(29-75)54(82)66-39(17-8-5-2)59(87)74-25-13-19-48(74)60(88)73-24-12-18-47(73)58(86)71-45(32-92-91-30-43(55(83)70-44)63-49(77)28-62)56(84)68-40(26-34-14-10-9-11-15-34)52(80)64-37(6-3)50(78)65-38/h9-11,14-15,20-23,37-48,75-76H,4-8,12-13,16-19,24-33,62H2,1-3H3,(H,63,77)(H,64,80)(H,65,78)(H,66,82)(H,67,79)(H,68,84)(H,69,85)(H,70,83)(H,71,86)(H,72,81)(H,89,90)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001699
(CHEMBL3238069)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H83N15O16S4/c1-4-7-14-38-51(81)68-40(22-33-16-18-35(77)19-17-33)53(83)74-46(60(90)91)30-95-94-29-45-57(87)71-42(26-76)54(84)70-41(23-34-25-62-31-63-34)59(89)75-20-11-15-47(75)58(88)66-37(6-3)50(80)72-44(28-93-92-27-43(55(85)73-45)64-48(78)24-61)56(86)69-39(21-32-12-9-8-10-13-32)52(82)65-36(5-2)49(79)67-38/h8-10,12-13,16-19,25,31,36-47,76-77H,4-7,11,14-15,20-24,26-30,61H2,1-3H3,(H,62,63)(H,64,78)(H,65,82)(H,66,88)(H,67,79)(H,68,81)(H,69,86)(H,70,84)(H,71,87)(H,72,80)(H,73,85)(H,74,83)(H,90,91)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001700
(CHEMBL3238070)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H87N13O16S4/c1-5-9-17-38-51(79)67-41(26-34-20-22-35(75)23-21-34)53(81)72-46(60(88)89)32-93-92-31-45-57(85)69-42(28-74)54(82)66-39(18-10-6-2)59(87)73-24-14-19-47(73)58(86)64-37(8-4)50(78)70-44(30-91-90-29-43(55(83)71-45)62-48(76)27-61)56(84)68-40(25-33-15-12-11-13-16-33)52(80)63-36(7-3)49(77)65-38/h11-13,15-16,20-23,36-47,74-75H,5-10,14,17-19,24-32,61H2,1-4H3,(H,62,76)(H,63,80)(H,64,86)(H,65,77)(H,66,82)(H,67,79)(H,68,84)(H,69,85)(H,70,78)(H,71,83)(H,72,81)(H,88,89)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001711
(CHEMBL3238073)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)[C@H](C)CC)C(O)=O |r| Show InChI InChI=1S/C57H85N15O16S4/c1-6-10-12-35-48(78)65-36(19-30-14-16-32(74)17-15-30)49(79)70-42(57(87)88)27-92-91-25-40-52(82)67-38(23-73)50(80)66-37(20-31-22-59-28-60-31)56(86)72-18-11-13-43(72)54(84)62-33(8-3)47(77)68-41(26-90-89-24-39(51(81)69-40)61-44(75)21-58)53(83)71-45(29(5)7-2)55(85)63-34(9-4)46(76)64-35/h14-17,22,28-29,33-43,45,73-74H,6-13,18-21,23-27,58H2,1-5H3,(H,59,60)(H,61,75)(H,62,84)(H,63,85)(H,64,76)(H,65,78)(H,66,80)(H,67,82)(H,68,77)(H,69,81)(H,70,79)(H,71,83)(H,87,88)/t29-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,45+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001698
(CHEMBL3238083)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H81N15O16S4/c1-3-10-37-50(80)67-39(22-33-15-17-35(77)18-16-33)52(82)73-45(60(90)91)30-95-94-28-43-56(86)70-41(26-76)53(83)69-40(23-34-25-62-31-63-34)58(88)75-20-9-14-47(75)59(89)74-19-8-13-46(74)57(87)72-44(29-93-92-27-42(54(84)71-43)64-48(78)24-61)55(85)68-38(21-32-11-6-5-7-12-32)51(81)65-36(4-2)49(79)66-37/h5-7,11-12,15-18,25,31,36-47,76-77H,3-4,8-10,13-14,19-24,26-30,61H2,1-2H3,(H,62,63)(H,64,78)(H,65,81)(H,66,79)(H,67,80)(H,68,85)(H,69,83)(H,70,86)(H,71,84)(H,72,87)(H,73,82)(H,90,91)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001702
(CHEMBL3238084)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H85N13O16S4/c1-4-7-16-38-58(86)73-24-12-18-47(73)59(87)72-23-11-17-46(72)57(85)70-44-31-91-90-29-42(62-48(76)27-61)54(82)69-43(56(84)68-41(28-74)53(81)65-38)30-92-93-32-45(60(88)89)71-52(80)40(26-34-19-21-35(75)22-20-34)66-50(78)37(13-5-2)64-49(77)36(6-3)63-51(79)39(67-55(44)83)25-33-14-9-8-10-15-33/h8-10,14-15,19-22,36-47,74-75H,4-7,11-13,16-18,23-32,61H2,1-3H3,(H,62,76)(H,63,79)(H,64,77)(H,65,81)(H,66,78)(H,67,83)(H,68,84)(H,69,82)(H,70,85)(H,71,80)(H,88,89)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001695
(CHEMBL3238085)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C59H81N15O16S4/c1-4-11-37-50(80)67-39(21-32-15-17-34(76)18-16-32)52(82)73-45(59(89)90)29-94-93-28-44-56(86)70-41(25-75)53(83)69-40(22-33-24-61-30-62-33)58(88)74-19-10-14-46(74)57(87)65-36(6-3)49(79)71-43(27-92-91-26-42(54(84)72-44)63-47(77)23-60)55(85)68-38(20-31-12-8-7-9-13-31)51(81)64-35(5-2)48(78)66-37/h7-9,12-13,15-18,24,30,35-46,75-76H,4-6,10-11,14,19-23,25-29,60H2,1-3H3,(H,61,62)(H,63,77)(H,64,81)(H,65,87)(H,66,78)(H,67,80)(H,68,85)(H,69,83)(H,70,86)(H,71,79)(H,72,84)(H,73,82)(H,89,90)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001701
(CHEMBL3238086)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C59H85N13O16S4/c1-5-9-17-38-58(86)72-23-13-18-46(72)57(85)63-36(8-4)49(77)69-43-29-90-89-28-42(61-47(75)26-60)54(82)70-44(56(84)68-41(27-73)53(81)65-38)30-91-92-31-45(59(87)88)71-52(80)40(25-33-19-21-34(74)22-20-33)66-50(78)37(14-6-2)64-48(76)35(7-3)62-51(79)39(67-55(43)83)24-32-15-11-10-12-16-32/h10-12,15-16,19-22,35-46,73-74H,5-9,13-14,17-18,23-31,60H2,1-4H3,(H,61,75)(H,62,79)(H,63,85)(H,64,76)(H,65,81)(H,66,78)(H,67,83)(H,68,84)(H,69,77)(H,70,82)(H,71,80)(H,87,88)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50001731
(CHEMBL3238089)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)[C@H](C)CC)C(O)=O |r| Show InChI InChI=1S/C56H83N15O16S4/c1-6-11-34-47(77)64-35(18-29-13-15-31(73)16-14-29)48(78)69-41(56(86)87)26-91-90-24-39-51(81)66-37(22-72)49(79)65-36(19-30-21-58-27-59-30)55(85)71-17-10-12-42(71)53(83)61-32(8-3)46(76)67-40(25-89-88-23-38(50(80)68-39)60-43(74)20-57)52(82)70-44(28(5)7-2)54(84)62-33(9-4)45(75)63-34/h13-16,21,27-28,32-42,44,72-73H,6-12,17-20,22-26,57H2,1-5H3,(H,58,59)(H,60,74)(H,61,83)(H,62,84)(H,63,75)(H,64,77)(H,65,79)(H,66,81)(H,67,76)(H,68,80)(H,69,78)(H,70,82)(H,86,87)/t28-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,44+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001696
(CHEMBL3238023)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(C)C)C(O)=O)[C@H](C)O |r| Show InChI InChI=1S/C54H81N13O17S4/c1-25(2)17-31-44(73)58-32(18-29-11-13-30(70)14-12-29)45(74)63-37(54(83)84)24-88-87-23-36-49(78)60-33(20-68)46(75)65-42(28(6)69)53(82)67-16-8-10-39(67)52(81)66-15-7-9-38(66)50(79)62-35(22-86-85-21-34(48(77)61-36)57-40(71)19-55)47(76)56-27(5)43(72)64-41(26(3)4)51(80)59-31/h11-14,25-28,31-39,41-42,68-70H,7-10,15-24,55H2,1-6H3,(H,56,76)(H,57,71)(H,58,73)(H,59,80)(H,60,78)(H,61,77)(H,62,79)(H,63,74)(H,64,72)(H,65,75)(H,83,84)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001730
(CHEMBL3238061)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C67H86N16O16S4/c1-3-5-15-44-57(88)75-46(24-37-18-20-40(85)21-19-37)59(90)82-53(67(98)99)34-103-102-33-52-64(95)79-49(30-84)61(92)78-48(26-39-29-69-35-71-39)66(97)83-22-11-17-54(83)65(96)73-42(4-2)56(87)80-51(32-101-100-31-50(62(93)81-52)72-55(86)27-68)63(94)76-45(23-36-12-7-6-8-13-36)58(89)77-47(60(91)74-44)25-38-28-70-43-16-10-9-14-41(38)43/h6-10,12-14,16,18-21,28-29,35,42,44-54,70,84-85H,3-5,11,15,17,22-27,30-34,68H2,1-2H3,(H,69,71)(H,72,86)(H,73,96)(H,74,91)(H,75,88)(H,76,94)(H,77,89)(H,78,92)(H,79,95)(H,80,87)(H,81,93)(H,82,90)(H,98,99)/t42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001725
(CHEMBL3238067)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C61H83N15O16S4/c1-3-5-13-38-51(81)68-40(23-34-16-18-36(78)19-17-34)53(83)74-46(61(91)92)31-96-95-29-44-57(87)71-42(27-77)54(84)70-41(24-35-26-63-32-64-35)59(89)76-21-10-15-48(76)60(90)75-20-9-14-47(75)58(88)73-45(30-94-93-28-43(55(85)72-44)65-49(79)25-62)56(86)69-39(22-33-11-7-6-8-12-33)52(82)66-37(4-2)50(80)67-38/h6-8,11-12,16-19,26,32,37-48,77-78H,3-5,9-10,13-15,20-25,27-31,62H2,1-2H3,(H,63,64)(H,65,79)(H,66,82)(H,67,80)(H,68,81)(H,69,86)(H,70,84)(H,71,87)(H,72,85)(H,73,88)(H,74,83)(H,91,92)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001704
(CHEMBL3238068)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C61H87N13O16S4/c1-4-7-16-38-51(79)67-41(27-35-20-22-36(76)23-21-35)53(81)72-46(61(89)90)33-94-93-31-44-57(85)69-42(29-75)54(82)66-39(17-8-5-2)59(87)74-25-13-19-48(74)60(88)73-24-12-18-47(73)58(86)71-45(32-92-91-30-43(55(83)70-44)63-49(77)28-62)56(84)68-40(26-34-14-10-9-11-15-34)52(80)64-37(6-3)50(78)65-38/h9-11,14-15,20-23,37-48,75-76H,4-8,12-13,16-19,24-33,62H2,1-3H3,(H,63,77)(H,64,80)(H,65,78)(H,66,82)(H,67,79)(H,68,84)(H,69,85)(H,70,83)(H,71,86)(H,72,81)(H,89,90)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001699
(CHEMBL3238069)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H83N15O16S4/c1-4-7-14-38-51(81)68-40(22-33-16-18-35(77)19-17-33)53(83)74-46(60(90)91)30-95-94-29-45-57(87)71-42(26-76)54(84)70-41(23-34-25-62-31-63-34)59(89)75-20-11-15-47(75)58(88)66-37(6-3)50(80)72-44(28-93-92-27-43(55(85)73-45)64-48(78)24-61)56(86)69-39(21-32-12-9-8-10-13-32)52(82)65-36(5-2)49(79)67-38/h8-10,12-13,16-19,25,31,36-47,76-77H,4-7,11,14-15,20-24,26-30,61H2,1-3H3,(H,62,63)(H,64,78)(H,65,82)(H,66,88)(H,67,79)(H,68,81)(H,69,86)(H,70,84)(H,71,87)(H,72,80)(H,73,85)(H,74,83)(H,90,91)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001700
(CHEMBL3238070)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H87N13O16S4/c1-5-9-17-38-51(79)67-41(26-34-20-22-35(75)23-21-34)53(81)72-46(60(88)89)32-93-92-31-45-57(85)69-42(28-74)54(82)66-39(18-10-6-2)59(87)73-24-14-19-47(73)58(86)64-37(8-4)50(78)70-44(30-91-90-29-43(55(83)71-45)62-48(76)27-61)56(84)68-40(25-33-15-12-11-13-16-33)52(80)63-36(7-3)49(77)65-38/h11-13,15-16,20-23,36-47,74-75H,5-10,14,17-19,24-32,61H2,1-4H3,(H,62,76)(H,63,80)(H,64,86)(H,65,77)(H,66,82)(H,67,79)(H,68,84)(H,69,85)(H,70,78)(H,71,83)(H,72,81)(H,88,89)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001711
(CHEMBL3238073)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)[C@H](C)CC)C(O)=O |r| Show InChI InChI=1S/C57H85N15O16S4/c1-6-10-12-35-48(78)65-36(19-30-14-16-32(74)17-15-30)49(79)70-42(57(87)88)27-92-91-25-40-52(82)67-38(23-73)50(80)66-37(20-31-22-59-28-60-31)56(86)72-18-11-13-43(72)54(84)62-33(8-3)47(77)68-41(26-90-89-24-39(51(81)69-40)61-44(75)21-58)53(83)71-45(29(5)7-2)55(85)63-34(9-4)46(76)64-35/h14-17,22,28-29,33-43,45,73-74H,6-13,18-21,23-27,58H2,1-5H3,(H,59,60)(H,61,75)(H,62,84)(H,63,85)(H,64,76)(H,65,78)(H,66,80)(H,67,82)(H,68,77)(H,69,81)(H,70,79)(H,71,83)(H,87,88)/t29-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,45+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001698
(CHEMBL3238083)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H81N15O16S4/c1-3-10-37-50(80)67-39(22-33-15-17-35(77)18-16-33)52(82)73-45(60(90)91)30-95-94-28-43-56(86)70-41(26-76)53(83)69-40(23-34-25-62-31-63-34)58(88)75-20-9-14-47(75)59(89)74-19-8-13-46(74)57(87)72-44(29-93-92-27-42(54(84)71-43)64-48(78)24-61)55(85)68-38(21-32-11-6-5-7-12-32)51(81)65-36(4-2)49(79)66-37/h5-7,11-12,15-18,25,31,36-47,76-77H,3-4,8-10,13-14,19-24,26-30,61H2,1-2H3,(H,62,63)(H,64,78)(H,65,81)(H,66,79)(H,67,80)(H,68,85)(H,69,83)(H,70,86)(H,71,84)(H,72,87)(H,73,82)(H,90,91)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001702
(CHEMBL3238084)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r| Show InChI InChI=1S/C60H85N13O16S4/c1-4-7-16-38-58(86)73-24-12-18-47(73)59(87)72-23-11-17-46(72)57(85)70-44-31-91-90-29-42(62-48(76)27-61)54(82)69-43(56(84)68-41(28-74)53(81)65-38)30-92-93-32-45(60(88)89)71-52(80)40(26-34-19-21-35(75)22-20-34)66-50(78)37(13-5-2)64-49(77)36(6-3)63-51(79)39(67-55(44)83)25-33-14-9-8-10-15-33/h8-10,14-15,19-22,36-47,74-75H,4-7,11-13,16-18,23-32,61H2,1-3H3,(H,62,76)(H,63,79)(H,64,77)(H,65,81)(H,66,78)(H,67,83)(H,68,84)(H,69,82)(H,70,85)(H,71,80)(H,88,89)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001695
(CHEMBL3238085)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C59H81N15O16S4/c1-4-11-37-50(80)67-39(21-32-15-17-34(76)18-16-32)52(82)73-45(59(89)90)29-94-93-28-44-56(86)70-41(25-75)53(83)69-40(22-33-24-61-30-62-33)58(88)74-19-10-14-46(74)57(87)65-36(6-3)49(79)71-43(27-92-91-26-42(54(84)72-44)63-47(77)23-60)55(85)68-38(20-31-12-8-7-9-13-31)51(81)64-35(5-2)48(78)66-37/h7-9,12-13,15-18,24,30,35-46,75-76H,4-6,10-11,14,19-23,25-29,60H2,1-3H3,(H,61,62)(H,63,77)(H,64,81)(H,65,87)(H,66,78)(H,67,80)(H,68,85)(H,69,83)(H,70,86)(H,71,79)(H,72,84)(H,73,82)(H,89,90)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50001701
(CHEMBL3238086)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r| Show InChI InChI=1S/C59H85N13O16S4/c1-5-9-17-38-58(86)72-23-13-18-46(72)57(85)63-36(8-4)49(77)69-43-29-90-89-28-42(61-47(75)26-60)54(82)70-44(56(84)68-41(27-73)53(81)65-38)30-91-92-31-45(59(87)88)71-52(80)40(25-33-19-21-34(74)22-20-33)66-50(78)37(14-6-2)64-48(76)35(7-3)62-51(79)39(67-55(43)83)24-32-15-11-10-12-16-32/h10-12,15-16,19-22,35-46,73-74H,5-9,13-14,17-18,23-31,60H2,1-4H3,(H,61,75)(H,62,79)(H,63,85)(H,64,76)(H,65,81)(H,66,78)(H,67,83)(H,68,84)(H,69,77)(H,70,82)(H,71,80)(H,87,88)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Torrey Pines Institute for Molecular Studies
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluoresc... |
J Med Chem 57: 3511-21 (2014)
Article DOI: 10.1021/jm500183r
BindingDB Entry DOI: 10.7270/Q2ZC84CQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50475951
(CHEMBL3988463)Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CSSCC(NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1 Show InChI InChI=1S/C57H85N17O17S4/c1-27(2)13-35-50(83)70-39-23-93-92-22-38(48(81)63-19-44(78)65-36(14-29-8-10-31(75)11-9-29)51(84)66-34(49(82)67-35)7-5-6-12-58)69-53(86)40(71-55(88)46(28(3)4)73-45(79)20-62-47(80)33(59)17-43(60)77)24-94-95-25-41(57(90)91)72-54(87)42-16-32(76)21-74(42)56(89)37(68-52(39)85)15-30-18-61-26-64-30/h8-11,18,26-28,32-42,46,75-76H,5-7,12-17,19-25,58-59H2,1-4H3,(H2,60,77)(H,61,64)(H,62,80)(H,63,81)(H,65,78)(H,66,84)(H,67,82)(H,68,85)(H,69,86)(H,70,83)(H,71,88)(H,72,87)(H,73,79)(H,90,91)/t32-,33+,34+,35+,36+,37+,38?,39?,40+,41+,42+,46+/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.82E+3 | n/a | n/a | n/a | n/a |
University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET in COS7 cells |
J Med Chem 49: 6561-8 (2006)
Article DOI: 10.1021/jm060299h
BindingDB Entry DOI: 10.7270/Q21R6T89 |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50475952
(CHEMBL2371930)Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@]3([H])CSSC[C@]([H])(NC2=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1 Show InChI InChI=1S/C62H91N19O18S4/c1-29(2)14-37-55(92)77-43-26-102-100-24-41(53(90)68-21-48(86)71-38(15-32-9-11-34(82)12-10-32)56(93)73-36(54(91)74-37)8-6-7-13-63)76-59(96)44-27-103-101-25-42(78-60(97)45-17-35(83)23-81(45)62(99)40(75-58(43)95)16-33-19-65-28-69-33)57(94)70-31(5)51(88)66-20-47(85)72-39(18-46(64)84)52(89)67-22-49(87)80-50(30(3)4)61(98)79-44/h9-12,19,28-31,35-45,50,82-83H,6-8,13-18,20-27,63H2,1-5H3,(H2,64,84)(H,65,69)(H,66,88)(H,67,89)(H,68,90)(H,70,94)(H,71,86)(H,72,85)(H,73,93)(H,74,91)(H,75,95)(H,76,96)(H,77,92)(H,78,97)(H,79,98)(H,80,87)/t31-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,50-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.38E+3 | n/a | n/a | n/a | n/a |
University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET in COS7 cells |
J Med Chem 49: 6561-8 (2006)
Article DOI: 10.1021/jm060299h
BindingDB Entry DOI: 10.7270/Q21R6T89 |
More data for this
Ligand-Target Pair | |
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