Found 8 hits for monomerid = 50445324 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50445324
(CHEMBL3104237)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)| Show InChI InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 | 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 | 4.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at Sprague-Dawley rat alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage cla... |
J Med Chem 56: 9655-63 (2014)
Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-4
(Rattus norvegicus-Rattus norvegicus (Rat)) | BDBM50445324
(CHEMBL3104237)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)| Show InChI InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 980 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at Sprague-Dawley rat alpha6/alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by volt... |
J Med Chem 56: 9655-63 (2014)
Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-3
(Rattus norvegicus-Rattus norvegicus (Rat)) | BDBM50445324
(CHEMBL3104237)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)| Show InChI InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at Sprague-Dawley rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by... |
J Med Chem 56: 9655-63 (2014)
Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Homo sapiens (Human)) | BDBM50445324
(CHEMBL3104237)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)| Show InChI InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 | PDB
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 |
Ocean University of China
Curated by ChEMBL
| Assay Description
Inhibition of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage clamp ass... |
J Med Chem 63: 2974-2985 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01536 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-10/alpha-9
(Homo sapiens (Human)) | BDBM50445324
(CHEMBL3104237)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)| Show InChI InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ocean University of China
Curated by ChEMBL
| Assay Description
Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage cl... |
J Med Chem 63: 2974-2985 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01536 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50445324
(CHEMBL3104237)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)| Show InChI InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ocean University of China
Curated by ChEMBL
| Assay Description
Inhibition of rat alpha7 nAChR |
J Med Chem 63: 2974-2985 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01536 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-10/alpha-9
(RAT-Rattus norvegicus) | BDBM50445324
(CHEMBL3104237)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)| Show InChI InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 | PDB
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| n/a | n/a | 109 | n/a | n/a | n/a | n/a | n/a | n/a |
Ocean University of China
Curated by ChEMBL
| Assay Description
Inhibition of rat alpha9alpha10 nAChR |
J Med Chem 63: 2974-2985 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01536 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-10/alpha-9
(RAT-Rattus norvegicus) | BDBM50445324
(CHEMBL3104237)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)| Show InChI InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 | PDB
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UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
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 |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at Sprague-Dawley rat alpha9alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage c... |
J Med Chem 56: 9655-63 (2014)
Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M |
More data for this
Ligand-Target Pair | |
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