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BDBM91613 13q::alpha7 agonists 13q

SMILES: COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1

InChI Key: InChIKey=IERJVXQMSIONJX-NNZMDNLPSA-N

Data: 6 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 91613   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91613
PNG
(13q | alpha7 agonists 13q)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)9-16(8-17)23-11-15(21-22-23)13-27-20-10-19(26-3)7-4-14(20)12-25/h4,7,10-12,16-18H,5-6,8-9,13H2,1-3H3/q+1/t16-,17-,18+
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
20 -10.3n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91613
PNG
(13q | alpha7 agonists 13q)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)9-16(8-17)23-11-15(21-22-23)13-27-20-10-19(26-3)7-4-14(20)12-25/h4,7,10-12,16-18H,5-6,8-9,13H2,1-3H3/q+1/t16-,17-,18+
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
80 -9.51n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91613
PNG
(13q | alpha7 agonists 13q)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)9-16(8-17)23-11-15(21-22-23)13-27-20-10-19(26-3)7-4-14(20)12-25/h4,7,10-12,16-18H,5-6,8-9,13H2,1-3H3/q+1/t16-,17-,18+
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
110 -9.33n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91613
PNG
(13q | alpha7 agonists 13q)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)9-16(8-17)23-11-15(21-22-23)13-27-20-10-19(26-3)7-4-14(20)12-25/h4,7,10-12,16-18H,5-6,8-9,13H2,1-3H3/q+1/t16-,17-,18+
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
120 -9.28n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM91613
PNG
(13q | alpha7 agonists 13q)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)9-16(8-17)23-11-15(21-22-23)13-27-20-10-19(26-3)7-4-14(20)12-25/h4,7,10-12,16-18H,5-6,8-9,13H2,1-3H3/q+1/t16-,17-,18+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
7.00E+3 -7.31n/an/an/an/an/a7.437



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM91613
PNG
(13q | alpha7 agonists 13q)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)9-16(8-17)23-11-15(21-22-23)13-27-20-10-19(26-3)7-4-14(20)12-25/h4,7,10-12,16-18H,5-6,8-9,13H2,1-3H3/q+1/t16-,17-,18+
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
>3.00E+4>-6.41n/an/an/an/an/a7.437



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM91613
PNG
(13q | alpha7 agonists 13q)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)9-16(8-17)23-11-15(21-22-23)13-27-20-10-19(26-3)7-4-14(20)12-25/h4,7,10-12,16-18H,5-6,8-9,13H2,1-3H3/q+1/t16-,17-,18+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/an/an/a 800n/an/a7.437



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair