Found 57 hits Enz. Inhib. hit(s) with all data for entry = 50008162 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-2
(Rattus norvegicus (Rat)) | BDBM50516324
(CHEMBL4457372)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C69H102N24O20S4/c1-6-32(3)53-66(110)83-40(19-50(71)95)58(102)84-41(17-36-22-74-30-77-36)68(112)93-15-9-11-49(93)65(109)81-38(12-13-52(97)98)57(101)90-54(33(4)7-2)67(111)87-44(55(72)99)25-114-116-28-47-63(107)86-43(24-94)60(104)85-42(18-37-23-75-31-78-37)69(113)92-14-8-10-48(92)64(108)79-34(5)56(100)88-46(27-117-115-26-45(61(105)89-47)80-51(96)20-70)62(106)82-39(59(103)91-53)16-35-21-73-29-76-35/h21-23,29-34,38-49,53-54,94H,6-20,24-28,70H2,1-5H3,(H2,71,95)(H2,72,99)(H,73,76)(H,74,77)(H,75,78)(H,79,108)(H,80,96)(H,81,109)(H,82,106)(H,83,110)(H,84,102)(H,85,104)(H,86,107)(H,87,111)(H,88,100)(H,89,105)(H,90,101)(H,91,103)(H,97,98)/t32-,33-,34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.280 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516321
(CHEMBL4577209)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C69H102N24O20S4/c1-6-33(4)54-67(111)84-41(19-51(71)95)59(103)85-42(17-36-22-74-30-77-36)68(112)93-14-8-10-50(93)66(110)81-38(11-12-53(97)98)57(101)82-39(15-32(2)3)58(102)88-45(55(72)99)25-114-116-28-48-64(108)87-44(24-94)61(105)86-43(18-37-23-75-31-78-37)69(113)92-13-7-9-49(92)65(109)79-34(5)56(100)89-47(27-117-115-26-46(62(106)90-48)80-52(96)20-70)63(107)83-40(60(104)91-54)16-35-21-73-29-76-35/h21-23,29-34,38-50,54,94H,6-20,24-28,70H2,1-5H3,(H2,71,95)(H2,72,99)(H,73,76)(H,74,77)(H,75,78)(H,79,109)(H,80,96)(H,81,110)(H,82,101)(H,83,107)(H,84,111)(H,85,103)(H,86,105)(H,87,108)(H,88,102)(H,89,100)(H,90,106)(H,91,104)(H,97,98)/t33-,34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.290 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516308
(CHEMBL4469829)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-6-36(4)57-70(114)84-41(11-7-8-14-55(98)99)60(104)87-45(21-39-25-76-33-79-39)71(115)95-18-10-13-53(95)69(113)83-42(15-16-56(100)101)61(105)85-43(19-35(2)3)62(106)90-48(58(74)102)28-117-119-31-51-67(111)89-47(27-96)64(108)88-46(22-40-26-77-34-80-40)72(116)94-17-9-12-52(94)68(112)81-37(5)59(103)91-50(30-120-118-29-49(65(109)92-51)82-54(97)23-73)66(110)86-44(63(107)93-57)20-38-24-75-32-78-38/h24-26,32-37,41-53,57,96H,6-23,27-31,73H2,1-5H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,112)(H,82,97)(H,83,113)(H,84,114)(H,85,105)(H,86,110)(H,87,104)(H,88,108)(H,89,111)(H,90,106)(H,91,103)(H,92,109)(H,93,107)(H,98,99)(H,100,101)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516329
(CHEMBL4467363)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-6-35(3)56-69(113)84-41(12-8-9-15-54(98)99)60(104)86-44(21-39-25-76-33-79-39)71(115)95-19-11-14-52(95)68(112)83-42(16-17-55(100)101)61(105)92-57(36(4)7-2)70(114)89-47(58(74)102)28-117-119-31-50-66(110)88-46(27-96)63(107)87-45(22-40-26-77-34-80-40)72(116)94-18-10-13-51(94)67(111)81-37(5)59(103)90-49(30-120-118-29-48(64(108)91-50)82-53(97)23-73)65(109)85-43(62(106)93-56)20-38-24-75-32-78-38/h24-26,32-37,41-52,56-57,96H,6-23,27-31,73H2,1-5H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,111)(H,82,97)(H,83,112)(H,84,113)(H,85,109)(H,86,104)(H,87,107)(H,88,110)(H,89,114)(H,90,103)(H,91,108)(H,92,105)(H,93,106)(H,98,99)(H,100,101)/t35-,36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.570 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516323
(CHEMBL4474129)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C70H103N23O21S4/c1-6-34(4)55-68(112)82-40(12-14-54(98)99)59(103)85-43(19-37-23-74-31-77-37)69(113)93-16-8-10-51(93)67(111)81-39(11-13-53(96)97)58(102)83-41(17-33(2)3)60(104)88-46(56(72)100)26-115-117-29-49-65(109)87-45(25-94)62(106)86-44(20-38-24-75-32-78-38)70(114)92-15-7-9-50(92)66(110)79-35(5)57(101)89-48(28-118-116-27-47(63(107)90-49)80-52(95)21-71)64(108)84-42(61(105)91-55)18-36-22-73-30-76-36/h22-24,30-35,39-51,55,94H,6-21,25-29,71H2,1-5H3,(H2,72,100)(H,73,76)(H,74,77)(H,75,78)(H,79,110)(H,80,95)(H,81,111)(H,82,112)(H,83,102)(H,84,108)(H,85,103)(H,86,106)(H,87,109)(H,88,104)(H,89,101)(H,90,107)(H,91,105)(H,96,97)(H,98,99)/t34-,35-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516316
(CHEMBL4454928)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](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C68H100N24O20S4/c1-31(2)14-38-57(101)87-44(54(71)98)24-113-115-27-47-63(107)86-43(23-93)60(104)85-42(17-36-22-74-30-77-36)68(112)91-12-6-8-48(91)64(108)78-33(5)55(99)88-46(26-116-114-25-45(61(105)89-47)79-51(95)19-69)62(106)82-39(15-34-20-72-28-75-34)59(103)90-53(32(3)4)66(110)83-40(18-50(70)94)58(102)84-41(16-35-21-73-29-76-35)67(111)92-13-7-9-49(92)65(109)80-37(56(100)81-38)10-11-52(96)97/h20-22,28-33,37-49,53,93H,6-19,23-27,69H2,1-5H3,(H2,70,94)(H2,71,98)(H,72,75)(H,73,76)(H,74,77)(H,78,108)(H,79,95)(H,80,109)(H,81,100)(H,82,106)(H,83,110)(H,84,102)(H,85,104)(H,86,107)(H,87,101)(H,88,99)(H,89,105)(H,90,103)(H,96,97)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516307
(CHEMBL4445542)Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-5-7-12-41-60(104)83-42(13-8-9-16-55(98)99)61(105)87-45(22-39-26-76-34-79-39)71(115)95-20-11-15-53(95)69(113)85-43(17-18-56(100)101)62(106)93-57(36(3)6-2)70(114)90-48(58(74)102)29-117-119-32-51-67(111)89-47(28-96)64(108)88-46(23-40-27-77-35-80-40)72(116)94-19-10-14-52(94)68(112)81-37(4)59(103)91-50(31-120-118-30-49(65(109)92-51)82-54(97)24-73)66(110)86-44(63(107)84-41)21-38-25-75-33-78-38/h25-27,33-37,41-53,57,96H,5-24,28-32,73H2,1-4H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,112)(H,82,97)(H,83,104)(H,84,107)(H,85,113)(H,86,110)(H,87,105)(H,88,108)(H,89,111)(H,90,114)(H,91,103)(H,92,109)(H,93,106)(H,98,99)(H,100,101)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516337
(CHEMBL4594136)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C73H109N23O21S4/c1-6-37(4)58-71(115)85-42(12-8-7-9-15-56(99)100)61(105)88-46(22-40-26-77-34-80-40)72(116)96-19-11-14-54(96)70(114)84-43(16-17-57(101)102)62(106)86-44(20-36(2)3)63(107)91-49(59(75)103)29-118-120-32-52-68(112)90-48(28-97)65(109)89-47(23-41-27-78-35-81-41)73(117)95-18-10-13-53(95)69(113)82-38(5)60(104)92-51(31-121-119-30-50(66(110)93-52)83-55(98)24-74)67(111)87-45(64(108)94-58)21-39-25-76-33-79-39/h25-27,33-38,42-54,58,97H,6-24,28-32,74H2,1-5H3,(H2,75,103)(H,76,79)(H,77,80)(H,78,81)(H,82,113)(H,83,98)(H,84,114)(H,85,115)(H,86,106)(H,87,111)(H,88,105)(H,89,109)(H,90,112)(H,91,107)(H,92,104)(H,93,110)(H,94,108)(H,99,100)(H,101,102)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516325
(CHEMBL4463089)Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-5-6-11-41-60(104)83-42(12-7-8-15-56(98)99)61(105)88-46(22-39-26-76-34-79-39)71(115)95-19-10-14-54(95)70(114)85-43(16-17-57(100)101)62(106)86-44(20-36(2)3)63(107)91-49(58(74)102)29-117-119-32-52-68(112)90-48(28-96)65(109)89-47(23-40-27-77-35-80-40)72(116)94-18-9-13-53(94)69(113)81-37(4)59(103)92-51(31-120-118-30-50(66(110)93-52)82-55(97)24-73)67(111)87-45(64(108)84-41)21-38-25-75-33-78-38/h25-27,33-37,41-54,96H,5-24,28-32,73H2,1-4H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,113)(H,82,97)(H,83,104)(H,84,108)(H,85,114)(H,86,106)(H,87,111)(H,88,105)(H,89,109)(H,90,112)(H,91,107)(H,92,103)(H,93,110)(H,98,99)(H,100,101)/t37-,41-,42-,43-,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
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516322
(CHEMBL4447464)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C69H101N23O21S4/c1-6-33(4)54-67(111)83-41(19-53(97)98)59(103)84-42(17-36-22-73-30-76-36)68(112)92-14-8-10-50(92)66(110)80-38(11-12-52(95)96)57(101)81-39(15-32(2)3)58(102)87-45(55(71)99)25-114-116-28-48-64(108)86-44(24-93)61(105)85-43(18-37-23-74-31-77-37)69(113)91-13-7-9-49(91)65(109)78-34(5)56(100)88-47(27-117-115-26-46(62(106)89-48)79-51(94)20-70)63(107)82-40(60(104)90-54)16-35-21-72-29-75-35/h21-23,29-34,38-50,54,93H,6-20,24-28,70H2,1-5H3,(H2,71,99)(H,72,75)(H,73,76)(H,74,77)(H,78,109)(H,79,94)(H,80,110)(H,81,101)(H,82,107)(H,83,111)(H,84,103)(H,85,105)(H,86,108)(H,87,102)(H,88,100)(H,89,106)(H,90,104)(H,95,96)(H,97,98)/t33-,34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM86240
(Alpha-Conotoxin MII | Gly-L-Cys(1)-L-Cys(2)-L-Ser-...)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(O)=O)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 Show InChI InChI=1S/C67H103N23O22S4/c1-29(2)12-35-55(100)77-34(9-10-51(96)97)54(99)80-38(15-33-20-73-28-75-33)58(103)84-41(21-91)60(105)82-39(16-48(69)93)59(104)79-36(13-30(3)4)56(101)86-43(53(71)98)23-113-115-25-45-64(109)85-42(22-92)61(106)83-40(17-49(70)94)67(112)90-11-7-8-47(90)65(110)89-52(31(5)6)66(111)88-46(26-116-114-24-44(62(107)87-45)76-50(95)18-68)63(108)81-37(57(102)78-35)14-32-19-72-27-74-32/h19-20,27-31,34-47,52,91-92H,7-18,21-26,68H2,1-6H3,(H2,69,93)(H2,70,94)(H2,71,98)(H,72,74)(H,73,75)(H,76,95)(H,77,100)(H,78,102)(H,79,104)(H,80,99)(H,81,108)(H,82,105)(H,83,106)(H,84,103)(H,85,109)(H,86,101)(H,87,107)(H,88,111)(H,89,110)(H,96,97)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516343
(CHEMBL4535637)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C71H105N23O21S4/c1-6-35(4)56-69(113)83-40(10-7-13-54(97)98)59(103)86-44(20-38-24-75-32-78-38)70(114)94-17-9-12-52(94)68(112)82-41(14-15-55(99)100)60(104)84-42(18-34(2)3)61(105)89-47(57(73)101)27-116-118-30-50-66(110)88-46(26-95)63(107)87-45(21-39-25-76-33-79-39)71(115)93-16-8-11-51(93)67(111)80-36(5)58(102)90-49(29-119-117-28-48(64(108)91-50)81-53(96)22-72)65(109)85-43(62(106)92-56)19-37-23-74-31-77-37/h23-25,31-36,40-52,56,95H,6-22,26-30,72H2,1-5H3,(H2,73,101)(H,74,77)(H,75,78)(H,76,79)(H,80,111)(H,81,96)(H,82,112)(H,83,113)(H,84,104)(H,85,109)(H,86,103)(H,87,107)(H,88,110)(H,89,105)(H,90,102)(H,91,108)(H,92,106)(H,97,98)(H,99,100)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516306
(CHEMBL4438403)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](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C63H94N22O21S4/c1-28(2)13-34-53(96)81-40(49(66)92)22-107-109-25-43-59(102)80-39(21-87)56(99)78-37(15-32-19-68-27-70-32)63(106)84-11-5-7-44(84)60(103)72-30(4)51(94)82-42(24-110-108-23-41(57(100)83-43)73-47(89)17-64)58(101)79-38(20-86)55(98)71-29(3)50(93)75-35(16-46(65)88)54(97)77-36(14-31-18-67-26-69-31)62(105)85-12-6-8-45(85)61(104)74-33(52(95)76-34)9-10-48(90)91/h18-19,26-30,33-45,86-87H,5-17,20-25,64H2,1-4H3,(H2,65,88)(H2,66,92)(H,67,69)(H,68,70)(H,71,98)(H,72,103)(H,73,89)(H,74,104)(H,75,93)(H,76,95)(H,77,97)(H,78,99)(H,79,101)(H,80,102)(H,81,96)(H,82,94)(H,83,100)(H,90,91)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516342
(CHEMBL4461998)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(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C65H98N22O21S4/c1-6-30(4)50-63(106)81-40(51(68)94)23-109-111-26-43-59(102)79-38(21-88)55(98)78-37(16-33-20-70-28-72-33)65(108)86-13-7-9-44(86)60(103)73-31(5)52(95)82-42(25-112-110-24-41(57(100)83-43)74-47(91)18-66)58(101)80-39(22-89)56(99)84-49(29(2)3)62(105)76-35(17-46(67)90)54(97)77-36(15-32-19-69-27-71-32)64(107)87-14-8-10-45(87)61(104)75-34(53(96)85-50)11-12-48(92)93/h19-20,27-31,34-45,49-50,88-89H,6-18,21-26,66H2,1-5H3,(H2,67,90)(H2,68,94)(H,69,71)(H,70,72)(H,73,103)(H,74,91)(H,75,104)(H,76,105)(H,77,97)(H,78,98)(H,79,102)(H,80,101)(H,81,106)(H,82,95)(H,83,100)(H,84,99)(H,85,96)(H,92,93)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-,50-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516314
(CHEMBL4462168)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](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@@H](C)O)C(C)C |r| Show InChI InChI=1S/C66H100N22O21S4/c1-29(2)15-36-55(98)82-41(52(69)95)23-110-112-25-43-59(102)81-40(22-89)57(100)80-39(17-34-21-71-28-73-34)66(109)87-13-7-9-45(87)61(104)74-31(5)53(96)83-44(26-113-111-24-42(58(101)84-43)75-48(92)19-67)60(103)86-51(32(6)90)64(107)85-50(30(3)4)63(106)78-37(18-47(68)91)56(99)79-38(16-33-20-70-27-72-33)65(108)88-14-8-10-46(88)62(105)76-35(54(97)77-36)11-12-49(93)94/h20-21,27-32,35-46,50-51,89-90H,7-19,22-26,67H2,1-6H3,(H2,68,91)(H2,69,95)(H,70,72)(H,71,73)(H,74,104)(H,75,92)(H,76,105)(H,77,97)(H,78,106)(H,79,99)(H,80,100)(H,81,102)(H,82,98)(H,83,96)(H,84,101)(H,85,107)(H,86,103)(H,93,94)/t31-,32+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516319
(CHEMBL4443205)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(N)=O |r| Show InChI InChI=1S/C65H95N19O22S4/c1-29(2)18-37-63(104)84-17-7-10-46(84)65(106)83-16-6-9-45(83)62(103)81-42-27-110-108-26-41(72-49(89)23-66)59(100)80-43(60(101)78-39(24-85)57(98)76-37)28-109-107-25-40(51(69)92)79-54(95)34(19-32-11-13-33(86)14-12-32)74-56(97)36(22-50(90)91)75-61(102)44-8-5-15-82(44)64(105)38(21-48(68)88)77-55(96)35(20-47(67)87)73-53(94)31(4)70-52(93)30(3)71-58(42)99/h11-14,29-31,34-46,85-86H,5-10,15-28,66H2,1-4H3,(H2,67,87)(H2,68,88)(H2,69,92)(H,70,93)(H,71,99)(H,72,89)(H,73,94)(H,74,97)(H,75,102)(H,76,98)(H,77,96)(H,78,101)(H,79,95)(H,80,100)(H,81,103)(H,90,91)/t30-,31-,34-,35-,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
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516309
(CHEMBL4594009)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](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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C66H98N22O22S4/c1-6-30(4)51-64(108)82-40(52(69)96)23-111-113-26-43-60(104)81-39(22-89)57(101)80-38(16-33-21-71-28-73-33)66(110)87-13-7-9-44(87)61(105)74-31(5)53(97)83-42(25-114-112-24-41(58(102)84-43)75-47(91)19-67)59(103)77-35(17-46(68)90)56(100)85-50(29(2)3)63(107)78-36(18-49(94)95)55(99)79-37(15-32-20-70-27-72-32)65(109)88-14-8-10-45(88)62(106)76-34(54(98)86-51)11-12-48(92)93/h20-21,27-31,34-45,50-51,89H,6-19,22-26,67H2,1-5H3,(H2,68,90)(H2,69,96)(H,70,72)(H,71,73)(H,74,105)(H,75,91)(H,76,106)(H,77,103)(H,78,107)(H,79,99)(H,80,101)(H,81,104)(H,82,108)(H,83,97)(H,84,102)(H,85,100)(H,86,98)(H,92,93)(H,94,95)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,50-,51-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516315
(CHEMBL4515208)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](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C71H102N22O21S4/c1-33(2)18-41-60(103)88-47(57(74)100)27-115-117-30-50-66(109)87-46(26-94)63(106)86-45(21-38-25-76-32-78-38)71(114)92-16-6-8-51(92)67(110)79-35(5)58(101)89-49(29-118-116-28-48(64(107)90-50)80-54(97)23-72)65(108)83-42(19-36-10-12-39(95)13-11-36)62(105)91-56(34(3)4)69(112)84-43(22-53(73)96)61(104)85-44(20-37-24-75-31-77-37)70(113)93-17-7-9-52(93)68(111)81-40(59(102)82-41)14-15-55(98)99/h10-13,24-25,31-35,40-52,56,94-95H,6-9,14-23,26-30,72H2,1-5H3,(H2,73,96)(H2,74,100)(H,75,77)(H,76,78)(H,79,110)(H,80,97)(H,81,111)(H,82,102)(H,83,108)(H,84,112)(H,85,104)(H,86,106)(H,87,109)(H,88,103)(H,89,101)(H,90,107)(H,91,105)(H,98,99)/t35-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516331
(CHEMBL4583045)Show SMILES CCCC[C@@H]1NC(=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(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C66H100N22O21S4/c1-5-6-9-35-54(97)79-38(19-49(68)91)57(100)80-39(17-33-21-70-29-72-33)65(108)88-15-8-11-48(88)64(107)77-36(12-13-51(93)94)55(98)78-37(16-31(2)3)56(99)84-43(52(69)95)25-110-112-28-46-62(105)83-42(24-90)59(102)81-40(18-34-22-71-30-73-34)66(109)87-14-7-10-47(87)63(106)74-32(4)53(96)85-45(61(104)82-41(23-89)58(101)76-35)27-113-111-26-44(60(103)86-46)75-50(92)20-67/h21-22,29-32,35-48,89-90H,5-20,23-28,67H2,1-4H3,(H2,68,91)(H2,69,95)(H,70,72)(H,71,73)(H,74,106)(H,75,92)(H,76,101)(H,77,107)(H,78,98)(H,79,97)(H,80,100)(H,81,102)(H,82,104)(H,83,105)(H,84,99)(H,85,96)(H,86,103)(H,93,94)/t32-,35-,36-,37-,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
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516340
(CHEMBL4439678)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](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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C66H99N23O21S4/c1-29(2)14-35-55(99)84-41(52(70)96)23-111-113-26-44-61(105)83-40(22-90)58(102)82-39(16-33-21-72-28-74-33)66(110)88-12-6-8-45(88)62(106)75-31(5)53(97)85-43(25-114-112-24-42(59(103)86-44)76-49(93)19-67)60(104)79-37(18-48(69)92)57(101)87-51(30(3)4)64(108)80-36(17-47(68)91)56(100)81-38(15-32-20-71-27-73-32)65(109)89-13-7-9-46(89)63(107)77-34(54(98)78-35)10-11-50(94)95/h20-21,27-31,34-46,51,90H,6-19,22-26,67H2,1-5H3,(H2,68,91)(H2,69,92)(H2,70,96)(H,71,73)(H,72,74)(H,75,106)(H,76,93)(H,77,107)(H,78,98)(H,79,104)(H,80,108)(H,81,100)(H,82,102)(H,83,105)(H,84,99)(H,85,97)(H,86,103)(H,87,101)(H,94,95)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,51-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516320
(CHEMBL4572578)Show SMILES CC[C@H](C)[C@@H]1NC(=O)CNC(=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](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C62H100N22O20S4/c1-9-28(4)47-61(104)80-38(18-33-20-67-26-70-33)57(100)78-35(12-14-45(87)88)54(97)77-36(13-15-46(89)90)55(98)79-37(17-27(2)3)56(99)81-39(48(64)91)22-105-107-25-42-59(102)74-32(8)51(94)76-34(11-10-16-68-62(65)66)53(96)73-30(6)50(93)71-31(7)52(95)82-41(58(101)72-29(5)49(92)69-21-44(86)84-47)24-108-106-23-40(60(103)83-42)75-43(85)19-63/h20,26-32,34-42,47H,9-19,21-25,63H2,1-8H3,(H2,64,91)(H,67,70)(H,69,92)(H,71,93)(H,72,101)(H,73,96)(H,74,102)(H,75,85)(H,76,94)(H,77,97)(H,78,100)(H,79,98)(H,80,104)(H,81,99)(H,82,95)(H,83,103)(H,84,86)(H,87,88)(H,89,90)(H4,65,66,68)/t28-,29-,30-,31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516336
(CHEMBL4465982)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)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(=O)NCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C67H101N25O21S4/c1-6-30(4)52-65(111)88-40(54(100)75-21-49(72)97)23-114-117-26-43-61(107)85-39(22-93)58(104)83-37(14-33-20-74-28-77-33)66(112)91-11-7-9-44(91)62(108)78-31(5)53(99)86-42(25-116-115-24-41(59(105)87-43)79-50(98)18-68)60(106)80-36(16-47(70)95)57(103)89-51(29(2)3)64(110)82-35(15-46(69)94)55(101)84-38(17-48(71)96)67(113)92-12-8-10-45(92)63(109)81-34(56(102)90-52)13-32-19-73-27-76-32/h19-20,27-31,34-45,51-52,93H,6-18,21-26,68H2,1-5H3,(H2,69,94)(H2,70,95)(H2,71,96)(H2,72,97)(H,73,76)(H,74,77)(H,75,100)(H,78,108)(H,79,98)(H,80,106)(H,81,109)(H,82,110)(H,83,104)(H,84,101)(H,85,107)(H,86,99)(H,87,105)(H,88,111)(H,89,103)(H,90,102)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,51-,52-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516313
(CHEMBL4459917)Show SMILES CC(C)C[C@@H]1NC(=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(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C66H100N22O21S4/c1-30(2)14-36-55(98)79-38(18-49(68)91)57(100)80-39(16-33-20-70-28-72-33)65(108)88-13-7-9-48(88)64(107)76-35(10-11-51(93)94)54(97)77-37(15-31(3)4)56(99)84-43(52(69)95)24-110-112-27-46-62(105)83-42(23-90)59(102)81-40(17-34-21-71-29-73-34)66(109)87-12-6-8-47(87)63(106)74-32(5)53(96)85-45(61(104)82-41(22-89)58(101)78-36)26-113-111-25-44(60(103)86-46)75-50(92)19-67/h20-21,28-32,35-48,89-90H,6-19,22-27,67H2,1-5H3,(H2,68,91)(H2,69,95)(H,70,72)(H,71,73)(H,74,106)(H,75,92)(H,76,107)(H,77,97)(H,78,101)(H,79,98)(H,80,100)(H,81,102)(H,82,104)(H,83,105)(H,84,99)(H,85,96)(H,86,103)(H,93,94)/t32-,35-,36-,37-,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
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516339
(CHEMBL4461702)Show SMILES CC[C@H](C)[C@@H]1NC(=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(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C66H100N22O21S4/c1-6-31(4)51-64(107)78-37(18-48(68)91)56(99)79-38(16-33-20-70-28-72-33)65(108)88-14-8-10-47(88)63(106)76-35(11-12-50(93)94)54(97)77-36(15-30(2)3)55(98)83-42(52(69)95)24-110-112-27-45-61(104)81-40(22-89)57(100)80-39(17-34-21-71-29-73-34)66(109)87-13-7-9-46(87)62(105)74-32(5)53(96)84-44(60(103)82-41(23-90)58(101)86-51)26-113-111-25-43(59(102)85-45)75-49(92)19-67/h20-21,28-32,35-47,51,89-90H,6-19,22-27,67H2,1-5H3,(H2,68,91)(H2,69,95)(H,70,72)(H,71,73)(H,74,105)(H,75,92)(H,76,106)(H,77,97)(H,78,107)(H,79,99)(H,80,100)(H,81,104)(H,82,103)(H,83,98)(H,84,96)(H,85,102)(H,86,101)(H,93,94)/t31-,32-,35-,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
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50516307
(CHEMBL4445542)Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-5-7-12-41-60(104)83-42(13-8-9-16-55(98)99)61(105)87-45(22-39-26-76-34-79-39)71(115)95-20-11-15-53(95)69(113)85-43(17-18-56(100)101)62(106)93-57(36(3)6-2)70(114)90-48(58(74)102)29-117-119-32-51-67(111)89-47(28-96)64(108)88-46(23-40-27-77-35-80-40)72(116)94-19-10-14-52(94)68(112)81-37(4)59(103)91-50(31-120-118-30-49(65(109)92-51)82-54(97)24-73)66(110)86-44(63(107)84-41)21-38-25-75-33-78-38/h25-27,33-37,41-53,57,96H,5-24,28-32,73H2,1-4H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,112)(H,82,97)(H,83,104)(H,84,107)(H,85,113)(H,86,110)(H,87,105)(H,88,108)(H,89,111)(H,90,114)(H,91,103)(H,92,109)(H,93,106)(H,98,99)(H,100,101)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516311
(CHEMBL4516107)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(C(O)=O)C(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C66H98N22O23S4/c1-28(2)12-34-52(95)83-41(50(69)93)22-112-114-25-44-59(102)81-39(20-89)55(98)80-38(14-32-19-71-27-73-32)64(107)87-10-6-8-45(87)60(103)74-30(5)51(94)84-43(24-115-113-23-42(57(100)85-44)75-48(92)17-67)58(101)82-40(21-90)56(99)86-49(29(3)4)62(105)78-36(16-47(68)91)54(97)79-37(13-31-18-70-26-72-31)63(106)88-11-7-9-46(88)61(104)77-35(53(96)76-34)15-33(65(108)109)66(110)111/h18-19,26-30,33-46,49,89-90H,6-17,20-25,67H2,1-5H3,(H2,68,91)(H2,69,93)(H,70,72)(H,71,73)(H,74,103)(H,75,92)(H,76,96)(H,77,104)(H,78,105)(H,79,97)(H,80,98)(H,81,102)(H,82,101)(H,83,95)(H,84,94)(H,85,100)(H,86,99)(H,108,109)(H,110,111)/t30-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516335
(CHEMBL4476528)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](CCCCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C68H103N21O22S4/c1-32(2)18-39-58(101)84-44(54(70)97)26-112-114-29-47-63(106)82-42(24-90)59(102)81-41(20-36-23-72-31-74-36)68(111)88-16-8-11-48(88)64(107)75-34(5)55(98)85-46(28-115-113-27-45(61(104)86-47)76-50(92)21-69)62(105)83-43(25-91)60(103)87-53(33(3)4)66(109)78-37(10-6-7-13-51(93)94)56(99)80-40(19-35-22-71-30-73-35)67(110)89-17-9-12-49(89)65(108)77-38(57(100)79-39)14-15-52(95)96/h22-23,30-34,37-49,53,90-91H,6-21,24-29,69H2,1-5H3,(H2,70,97)(H,71,73)(H,72,74)(H,75,107)(H,76,92)(H,77,108)(H,78,109)(H,79,100)(H,80,99)(H,81,102)(H,82,106)(H,83,105)(H,84,101)(H,85,98)(H,86,104)(H,87,103)(H,93,94)(H,95,96)/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50445326
(CHEMBL3104239)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C65H98N22O21S4/c1-29(2)14-35-54(97)82-41(51(68)94)23-109-111-26-44-60(103)80-39(21-88)56(99)79-38(16-33-20-70-28-72-33)65(108)86-12-6-8-45(86)61(104)73-31(5)52(95)83-43(25-112-110-24-42(58(101)84-44)74-48(91)18-66)59(102)81-40(22-89)57(100)85-50(30(3)4)63(106)77-36(17-47(67)90)55(98)78-37(15-32-19-69-27-71-32)64(107)87-13-7-9-46(87)62(105)75-34(53(96)76-35)10-11-49(92)93/h19-20,27-31,34-46,50,88-89H,6-18,21-26,66H2,1-5H3,(H2,67,90)(H2,68,94)(H,69,71)(H,70,72)(H,73,104)(H,74,91)(H,75,105)(H,76,96)(H,77,106)(H,78,98)(H,79,99)(H,80,103)(H,81,102)(H,82,97)(H,83,95)(H,84,101)(H,85,100)(H,92,93)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50516325
(CHEMBL4463089)Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-5-6-11-41-60(104)83-42(12-7-8-15-56(98)99)61(105)88-46(22-39-26-76-34-79-39)71(115)95-19-10-14-54(95)70(114)85-43(16-17-57(100)101)62(106)86-44(20-36(2)3)63(107)91-49(58(74)102)29-117-119-32-52-68(112)90-48(28-96)65(109)89-47(23-40-27-77-35-80-40)72(116)94-18-9-13-53(94)69(113)81-37(4)59(103)92-51(31-120-118-30-50(66(110)93-52)82-55(97)24-73)67(111)87-45(64(108)84-41)21-38-25-75-33-78-38/h25-27,33-37,41-54,96H,5-24,28-32,73H2,1-4H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,113)(H,82,97)(H,83,104)(H,84,108)(H,85,114)(H,86,106)(H,87,111)(H,88,105)(H,89,109)(H,90,112)(H,91,107)(H,92,103)(H,93,110)(H,98,99)(H,100,101)/t37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516310
(CHEMBL4470868)Show SMILES CCCC[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C65H98N22O21S4/c1-5-6-9-34-53(96)82-41(51(68)94)24-109-111-27-44-60(103)80-39(22-88)56(99)79-38(17-33-21-70-29-72-33)65(108)86-14-7-10-45(86)61(104)73-31(4)52(95)83-43(26-112-110-25-42(58(101)84-44)74-48(91)19-66)59(102)81-40(23-89)57(100)85-50(30(2)3)63(106)77-36(18-47(67)90)55(98)78-37(16-32-20-69-28-71-32)64(107)87-15-8-11-46(87)62(105)76-35(54(97)75-34)12-13-49(92)93/h20-21,28-31,34-46,50,88-89H,5-19,22-27,66H2,1-4H3,(H2,67,90)(H2,68,94)(H,69,71)(H,70,72)(H,73,104)(H,74,91)(H,75,97)(H,76,105)(H,77,106)(H,78,98)(H,79,99)(H,80,103)(H,81,102)(H,82,96)(H,83,95)(H,84,101)(H,85,100)(H,92,93)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516312
(CHEMBL4564474)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@@H](C)O |r| Show InChI InChI=1S/C64H96N22O22S4/c1-28(2)13-34-53(97)81-40(50(67)94)22-109-111-25-43-59(103)79-38(20-87)55(99)78-37(15-32-19-69-27-71-32)64(108)85-11-5-7-44(85)60(104)72-29(3)51(95)82-42(24-112-110-23-41(57(101)83-43)73-47(91)17-65)58(102)80-39(21-88)56(100)84-49(30(4)89)62(106)76-35(16-46(66)90)54(98)77-36(14-31-18-68-26-70-31)63(107)86-12-6-8-45(86)61(105)74-33(52(96)75-34)9-10-48(92)93/h18-19,26-30,33-45,49,87-89H,5-17,20-25,65H2,1-4H3,(H2,66,90)(H2,67,94)(H,68,70)(H,69,71)(H,72,104)(H,73,91)(H,74,105)(H,75,96)(H,76,106)(H,77,98)(H,78,99)(H,79,103)(H,80,102)(H,81,97)(H,82,95)(H,83,101)(H,84,100)(H,92,93)/t29-,30+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50445326
(CHEMBL3104239)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C65H98N22O21S4/c1-29(2)14-35-54(97)82-41(51(68)94)23-109-111-26-44-60(103)80-39(21-88)56(99)79-38(16-33-20-70-28-72-33)65(108)86-12-6-8-45(86)61(104)73-31(5)52(95)83-43(25-112-110-24-42(58(101)84-44)74-48(91)18-66)59(102)81-40(22-89)57(100)85-50(30(3)4)63(106)77-36(17-47(67)90)55(98)78-37(15-32-19-69-27-71-32)64(107)87-13-7-9-46(87)62(105)75-34(53(96)76-35)10-11-49(92)93/h19-20,27-31,34-46,50,88-89H,6-18,21-26,66H2,1-5H3,(H2,67,90)(H2,68,94)(H,69,71)(H,70,72)(H,73,104)(H,74,91)(H,75,105)(H,76,96)(H,77,106)(H,78,98)(H,79,99)(H,80,103)(H,81,102)(H,82,97)(H,83,95)(H,84,101)(H,85,100)(H,92,93)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516318
(CHEMBL4438463)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](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C66H99N21O22S4/c1-30(2)16-37-56(99)82-42(52(68)95)24-110-112-27-45-61(104)80-40(22-88)57(100)79-39(18-34-21-70-29-72-34)66(109)86-14-6-8-46(86)62(105)73-32(5)53(96)83-44(26-113-111-25-43(59(102)84-45)74-48(90)19-67)60(103)81-41(23-89)58(101)85-51(31(3)4)64(107)76-36(11-13-50(93)94)55(98)78-38(17-33-20-69-28-71-33)65(108)87-15-7-9-47(87)63(106)75-35(54(97)77-37)10-12-49(91)92/h20-21,28-32,35-47,51,88-89H,6-19,22-27,67H2,1-5H3,(H2,68,95)(H,69,71)(H,70,72)(H,73,105)(H,74,90)(H,75,106)(H,76,107)(H,77,97)(H,78,98)(H,79,100)(H,80,104)(H,81,103)(H,82,99)(H,83,96)(H,84,102)(H,85,101)(H,91,92)(H,93,94)/t32-,35-,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
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50516308
(CHEMBL4469829)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-6-36(4)57-70(114)84-41(11-7-8-14-55(98)99)60(104)87-45(21-39-25-76-33-79-39)71(115)95-18-10-13-53(95)69(113)83-42(15-16-56(100)101)61(105)85-43(19-35(2)3)62(106)90-48(58(74)102)28-117-119-31-51-67(111)89-47(27-96)64(108)88-46(22-40-26-77-34-80-40)72(116)94-17-9-12-52(94)68(112)81-37(5)59(103)91-50(30-120-118-29-49(65(109)92-51)82-54(97)23-73)66(110)86-44(63(107)93-57)20-38-24-75-32-78-38/h24-26,32-37,41-53,57,96H,6-23,27-31,73H2,1-5H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,112)(H,82,97)(H,83,113)(H,84,114)(H,85,105)(H,86,110)(H,87,104)(H,88,108)(H,89,111)(H,90,106)(H,91,103)(H,92,109)(H,93,107)(H,98,99)(H,100,101)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50516329
(CHEMBL4467363)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-6-35(3)56-69(113)84-41(12-8-9-15-54(98)99)60(104)86-44(21-39-25-76-33-79-39)71(115)95-19-11-14-52(95)68(112)83-42(16-17-55(100)101)61(105)92-57(36(4)7-2)70(114)89-47(58(74)102)28-117-119-31-50-66(110)88-46(27-96)63(107)87-45(22-40-26-77-34-80-40)72(116)94-18-10-13-51(94)67(111)81-37(5)59(103)90-49(30-120-118-29-48(64(108)91-50)82-53(97)23-73)65(109)85-43(62(106)93-56)20-38-24-75-32-78-38/h24-26,32-37,41-52,56-57,96H,6-23,27-31,73H2,1-5H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,111)(H,82,97)(H,83,112)(H,84,113)(H,85,109)(H,86,104)(H,87,107)(H,88,110)(H,89,114)(H,90,103)(H,91,108)(H,92,105)(H,93,106)(H,98,99)(H,100,101)/t35-,36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516333
(CHEMBL4474223)Show SMILES CC(C)[C@@H]1NC(=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](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(C)C)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C64H96N22O21S4/c1-28(2)48-61(104)75-34(16-45(66)89)53(96)76-35(14-31-18-68-26-70-31)63(106)86-13-7-9-44(86)60(103)74-33(10-11-47(91)92)52(95)83-49(29(3)4)62(105)80-39(50(67)93)22-108-110-25-42-58(101)78-37(20-87)54(97)77-36(15-32-19-69-27-71-32)64(107)85-12-6-8-43(85)59(102)72-30(5)51(94)81-41(57(100)79-38(21-88)55(98)84-48)24-111-109-23-40(56(99)82-42)73-46(90)17-65/h18-19,26-30,33-44,48-49,87-88H,6-17,20-25,65H2,1-5H3,(H2,66,89)(H2,67,93)(H,68,70)(H,69,71)(H,72,102)(H,73,90)(H,74,103)(H,75,104)(H,76,96)(H,77,97)(H,78,101)(H,79,100)(H,80,105)(H,81,94)(H,82,99)(H,83,95)(H,84,98)(H,91,92)/t30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,48-,49-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516332
(CHEMBL4461650)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](CCCCCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C69H105N21O22S4/c1-33(2)19-40-59(102)85-45(55(71)98)27-113-115-30-48-64(107)83-43(25-91)60(103)82-42(21-37-24-73-32-75-37)69(112)89-17-9-12-49(89)65(108)76-35(5)56(99)86-47(29-116-114-28-46(62(105)87-48)77-51(93)22-70)63(106)84-44(26-92)61(104)88-54(34(3)4)67(110)79-38(11-7-6-8-14-52(94)95)57(100)81-41(20-36-23-72-31-74-36)68(111)90-18-10-13-50(90)66(109)78-39(58(101)80-40)15-16-53(96)97/h23-24,31-35,38-50,54,91-92H,6-22,25-30,70H2,1-5H3,(H2,71,98)(H,72,74)(H,73,75)(H,76,108)(H,77,93)(H,78,109)(H,79,110)(H,80,101)(H,81,100)(H,82,103)(H,83,107)(H,84,106)(H,85,102)(H,86,99)(H,87,105)(H,88,104)(H,94,95)(H,96,97)/t35-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516341
(CHEMBL4577266)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(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C65H97N21O22S4/c1-29(2)14-35-54(97)81-41(51(67)94)23-109-111-26-44-60(103)79-39(21-87)56(99)78-38(16-33-20-69-28-71-33)65(108)85-12-6-8-45(85)61(104)72-31(5)52(95)82-43(25-112-110-24-42(58(101)83-44)73-47(89)18-66)59(102)80-40(22-88)57(100)84-50(30(3)4)63(106)76-36(17-49(92)93)55(98)77-37(15-32-19-68-27-70-32)64(107)86-13-7-9-46(86)62(105)74-34(53(96)75-35)10-11-48(90)91/h19-20,27-31,34-46,50,87-88H,6-18,21-26,66H2,1-5H3,(H2,67,94)(H,68,70)(H,69,71)(H,72,104)(H,73,89)(H,74,105)(H,75,96)(H,76,106)(H,77,98)(H,78,99)(H,79,103)(H,80,102)(H,81,97)(H,82,95)(H,83,101)(H,84,100)(H,90,91)(H,92,93)/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
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516338
(CHEMBL4458975)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](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C64H96N22O21S4/c1-28(2)12-33-52(95)81-40(50(67)93)22-108-110-25-43-59(102)79-38(20-87)55(98)78-37(14-32-19-69-27-71-32)64(107)85-10-6-8-44(85)60(103)72-30(5)51(94)82-42(24-111-109-23-41(57(100)83-43)73-47(90)17-65)58(101)80-39(21-88)56(99)84-49(29(3)4)62(105)76-34(15-46(66)89)53(96)77-36(13-31-18-68-26-70-31)63(106)86-11-7-9-45(86)61(104)75-35(16-48(91)92)54(97)74-33/h18-19,26-30,33-45,49,87-88H,6-17,20-25,65H2,1-5H3,(H2,66,89)(H2,67,93)(H,68,70)(H,69,71)(H,72,103)(H,73,90)(H,74,97)(H,75,104)(H,76,105)(H,77,96)(H,78,98)(H,79,102)(H,80,101)(H,81,95)(H,82,94)(H,83,100)(H,84,99)(H,91,92)/t30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516327
(CHEMBL4538537)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C65H99N23O20S4/c1-29(2)14-35-54(97)83-41(51(69)94)23-109-111-26-44-60(103)81-39(21-89)56(99)80-38(16-33-20-71-28-73-33)65(108)87-12-6-8-45(87)61(104)74-31(5)52(95)84-43(25-112-110-24-42(58(101)85-44)75-49(93)18-66)59(102)82-40(22-90)57(100)86-50(30(3)4)63(106)78-36(17-48(68)92)55(98)79-37(15-32-19-70-27-72-32)64(107)88-13-7-9-46(88)62(105)76-34(53(96)77-35)10-11-47(67)91/h19-20,27-31,34-46,50,89-90H,6-18,21-26,66H2,1-5H3,(H2,67,91)(H2,68,92)(H2,69,94)(H,70,72)(H,71,73)(H,74,104)(H,75,93)(H,76,105)(H,77,96)(H,78,106)(H,79,98)(H,80,99)(H,81,103)(H,82,102)(H,83,97)(H,84,95)(H,85,101)(H,86,100)/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
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 77 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516330
(CHEMBL4454425)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C66H103N25O19S4/c1-30(2)15-36-54(99)86-42(51(69)96)24-111-113-27-45-60(105)84-40(22-92)56(101)83-39(17-34-21-73-29-76-34)65(110)90-13-7-10-46(90)61(106)77-32(5)52(97)87-44(26-114-112-25-43(58(103)88-45)78-49(95)19-67)59(104)85-41(23-93)57(102)89-50(31(3)4)63(108)81-37(18-48(68)94)55(100)82-38(16-33-20-72-28-75-33)64(109)91-14-8-11-47(91)62(107)79-35(53(98)80-36)9-6-12-74-66(70)71/h20-21,28-32,35-47,50,92-93H,6-19,22-27,67H2,1-5H3,(H2,68,94)(H2,69,96)(H,72,75)(H,73,76)(H,77,106)(H,78,95)(H,79,107)(H,80,98)(H,81,108)(H,82,100)(H,83,101)(H,84,105)(H,85,104)(H,86,99)(H,87,97)(H,88,103)(H,89,102)(H4,70,71,74)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 109 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516328
(CHEMBL4475498)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C66H100N22O21S4/c1-30(2)15-36-55(98)83-42(52(69)95)24-110-112-27-45-61(104)81-40(22-89)57(100)80-39(17-34-21-71-29-73-34)66(109)87-13-7-10-46(87)62(105)74-32(5)53(96)84-44(26-113-111-25-43(59(102)85-45)75-49(92)19-67)60(103)82-41(23-90)58(101)86-51(31(3)4)64(107)78-37(18-48(68)91)56(99)79-38(16-33-20-70-28-72-33)65(108)88-14-8-11-47(88)63(106)76-35(54(97)77-36)9-6-12-50(93)94/h20-21,28-32,35-47,51,89-90H,6-19,22-27,67H2,1-5H3,(H2,68,91)(H2,69,95)(H,70,72)(H,71,73)(H,74,105)(H,75,92)(H,76,106)(H,77,97)(H,78,107)(H,79,99)(H,80,100)(H,81,104)(H,82,103)(H,83,98)(H,84,96)(H,85,102)(H,86,101)(H,93,94)/t32-,35-,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
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 115 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516317
(CHEMBL4457284)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](CCCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C67H101N21O22S4/c1-31(2)17-38-57(100)83-43(53(69)96)25-111-113-28-46-62(105)81-41(23-89)58(101)80-40(19-35-22-71-30-73-35)67(110)87-15-7-10-47(87)63(106)74-33(5)54(97)84-45(27-114-112-26-44(60(103)85-46)75-49(91)20-68)61(104)82-42(24-90)59(102)86-52(32(3)4)65(108)77-36(9-6-12-50(92)93)55(98)79-39(18-34-21-70-29-72-34)66(109)88-16-8-11-48(88)64(107)76-37(56(99)78-38)13-14-51(94)95/h21-22,29-33,36-48,52,89-90H,6-20,23-28,68H2,1-5H3,(H2,69,96)(H,70,72)(H,71,73)(H,74,106)(H,75,91)(H,76,107)(H,77,108)(H,78,99)(H,79,98)(H,80,101)(H,81,105)(H,82,104)(H,83,100)(H,84,97)(H,85,103)(H,86,102)(H,92,93)(H,94,95)/t33-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 123 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-6/beta-4
(Rattus norvegicus (Rat)) | BDBM50445326
(CHEMBL3104239)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C65H98N22O21S4/c1-29(2)14-35-54(97)82-41(51(68)94)23-109-111-26-44-60(103)80-39(21-88)56(99)79-38(16-33-20-70-28-72-33)65(108)86-12-6-8-45(86)61(104)73-31(5)52(95)83-43(25-112-110-24-42(58(101)84-44)74-48(91)18-66)59(102)81-40(22-89)57(100)85-50(30(3)4)63(106)77-36(17-47(67)90)55(98)78-37(15-32-19-69-27-71-32)64(107)87-13-7-9-46(87)62(105)75-34(53(96)76-35)10-11-49(92)93/h19-20,27-31,34-46,50,88-89H,6-18,21-26,66H2,1-5H3,(H2,67,90)(H2,68,94)(H,69,71)(H,70,72)(H,73,104)(H,74,91)(H,75,105)(H,76,96)(H,77,106)(H,78,98)(H,79,99)(H,80,103)(H,81,102)(H,82,97)(H,83,95)(H,84,101)(H,85,100)(H,92,93)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha6beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516334
(CHEMBL4582247)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCCCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r| Show InChI InChI=1S/C68H104N22O21S4/c1-32(2)17-38-57(100)85-44(54(71)97)26-112-114-29-47-63(106)83-42(24-91)59(102)82-41(19-36-23-73-31-75-36)68(111)89-15-9-12-48(89)64(107)76-34(5)55(98)86-46(28-115-113-27-45(61(104)87-47)77-51(94)21-69)62(105)84-43(25-92)60(103)88-53(33(3)4)66(109)80-39(20-50(70)93)58(101)81-40(18-35-22-72-30-74-35)67(110)90-16-10-13-49(90)65(108)78-37(56(99)79-38)11-7-6-8-14-52(95)96/h22-23,30-34,37-49,53,91-92H,6-21,24-29,69H2,1-5H3,(H2,70,93)(H2,71,97)(H,72,74)(H,73,75)(H,76,107)(H,77,94)(H,78,108)(H,79,99)(H,80,109)(H,81,101)(H,82,102)(H,83,106)(H,84,105)(H,85,100)(H,86,98)(H,87,104)(H,88,103)(H,95,96)/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 155 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50516305
(CHEMBL4454376)Show SMILES CC(C)[C@@H]1NC(=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](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C65H99N25O21S4/c1-29(2)49-62(109)80-35(17-46(67)93)54(101)81-36(15-31-19-71-27-74-31)63(110)90-14-6-9-45(90)61(108)79-34(10-11-48(95)96)53(100)78-33(7-4-12-73-65(69)70)52(99)85-40(50(68)97)23-112-114-26-43-59(106)83-38(21-91)55(102)82-37(16-32-20-72-28-75-32)64(111)89-13-5-8-44(89)60(107)76-30(3)51(98)86-42(58(105)84-39(22-92)56(103)88-49)25-115-113-24-41(57(104)87-43)77-47(94)18-66/h19-20,27-30,33-45,49,91-92H,4-18,21-26,66H2,1-3H3,(H2,67,93)(H2,68,97)(H,71,74)(H,72,75)(H,76,107)(H,77,94)(H,78,100)(H,79,108)(H,80,109)(H,81,101)(H,82,102)(H,83,106)(H,84,105)(H,85,99)(H,86,98)(H,87,104)(H,88,103)(H,95,96)(H4,69,70,73)/t30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 161 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50516325
(CHEMBL4463089)Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-5-6-11-41-60(104)83-42(12-7-8-15-56(98)99)61(105)88-46(22-39-26-76-34-79-39)71(115)95-19-10-14-54(95)70(114)85-43(16-17-57(100)101)62(106)86-44(20-36(2)3)63(107)91-49(58(74)102)29-117-119-32-52-68(112)90-48(28-96)65(109)89-47(23-40-27-77-35-80-40)72(116)94-18-9-13-53(94)69(113)81-37(4)59(103)92-51(31-120-118-30-50(66(110)93-52)82-55(97)24-73)67(111)87-45(64(108)84-41)21-38-25-75-33-78-38/h25-27,33-37,41-54,96H,5-24,28-32,73H2,1-4H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,113)(H,82,97)(H,83,104)(H,84,108)(H,85,114)(H,86,106)(H,87,111)(H,88,105)(H,89,109)(H,90,112)(H,91,107)(H,92,103)(H,93,110)(H,98,99)(H,100,101)/t37-,41-,42-,43-,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
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 168 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50516308
(CHEMBL4469829)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-6-36(4)57-70(114)84-41(11-7-8-14-55(98)99)60(104)87-45(21-39-25-76-33-79-39)71(115)95-18-10-13-53(95)69(113)83-42(15-16-56(100)101)61(105)85-43(19-35(2)3)62(106)90-48(58(74)102)28-117-119-31-51-67(111)89-47(27-96)64(108)88-46(22-40-26-77-34-80-40)72(116)94-17-9-12-52(94)68(112)81-37(5)59(103)91-50(30-120-118-29-49(65(109)92-51)82-54(97)23-73)66(110)86-44(63(107)93-57)20-38-24-75-32-78-38/h24-26,32-37,41-53,57,96H,6-23,27-31,73H2,1-5H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,112)(H,82,97)(H,83,113)(H,84,114)(H,85,105)(H,86,110)(H,87,104)(H,88,108)(H,89,111)(H,90,106)(H,91,103)(H,92,109)(H,93,107)(H,98,99)(H,100,101)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50516329
(CHEMBL4467363)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-6-35(3)56-69(113)84-41(12-8-9-15-54(98)99)60(104)86-44(21-39-25-76-33-79-39)71(115)95-19-11-14-52(95)68(112)83-42(16-17-55(100)101)61(105)92-57(36(4)7-2)70(114)89-47(58(74)102)28-117-119-31-50-66(110)88-46(27-96)63(107)87-45(22-40-26-77-34-80-40)72(116)94-18-10-13-51(94)67(111)81-37(5)59(103)90-49(30-120-118-29-48(64(108)91-50)82-53(97)23-73)65(109)85-43(62(106)93-56)20-38-24-75-32-78-38/h24-26,32-37,41-52,56-57,96H,6-23,27-31,73H2,1-5H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,111)(H,82,97)(H,83,112)(H,84,113)(H,85,109)(H,86,104)(H,87,107)(H,88,110)(H,89,114)(H,90,103)(H,91,108)(H,92,105)(H,93,106)(H,98,99)(H,100,101)/t35-,36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 341 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50516307
(CHEMBL4445542)Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C72H107N23O21S4/c1-5-7-12-41-60(104)83-42(13-8-9-16-55(98)99)61(105)87-45(22-39-26-76-34-79-39)71(115)95-20-11-15-53(95)69(113)85-43(17-18-56(100)101)62(106)93-57(36(3)6-2)70(114)90-48(58(74)102)29-117-119-32-51-67(111)89-47(28-96)64(108)88-46(23-40-27-77-35-80-40)72(116)94-19-10-14-52(94)68(112)81-37(4)59(103)91-50(31-120-118-30-49(65(109)92-51)82-54(97)24-73)66(110)86-44(63(107)84-41)21-38-25-75-33-78-38/h25-27,33-37,41-53,57,96H,5-24,28-32,73H2,1-4H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,112)(H,82,97)(H,83,104)(H,84,107)(H,85,113)(H,86,110)(H,87,105)(H,88,108)(H,89,111)(H,90,114)(H,91,103)(H,92,109)(H,93,106)(H,98,99)(H,100,101)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 380 | n/a | n/a | n/a | n/a | n/a | n/a |
Veterans Affairs Medical Center
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 62: 6262-6275 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231 |
More data for this
Ligand-Target Pair | |
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