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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Acetylcholine Binding protein' and Ligand = 'BDBM91617'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91617
PNG
(17q | alpha7 agonists 17q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F |THB:10:8:1:4.5|
Show InChI InChI=1S/C19H21F6N4/c1-29(2)15-3-4-16(29)9-14(8-15)28-10-17(26-27-28)11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-7,10,14-16H,3-4,8-9H2,1-2H3/q+1/t14-,15-,16+
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
110 -39.1n/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


(Lymnaea stagnalis)
BDBM91617
PNG
(17q | alpha7 agonists 17q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F |THB:10:8:1:4.5|
Show InChI InChI=1S/C19H21F6N4/c1-29(2)15-3-4-16(29)9-14(8-15)28-10-17(26-27-28)11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-7,10,14-16H,3-4,8-9H2,1-2H3/q+1/t14-,15-,16+
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
130 -38.6n/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)
BDBM91617
PNG
(17q | alpha7 agonists 17q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F |THB:10:8:1:4.5|
Show InChI InChI=1S/C19H21F6N4/c1-29(2)15-3-4-16(29)9-14(8-15)28-10-17(26-27-28)11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-7,10,14-16H,3-4,8-9H2,1-2H3/q+1/t14-,15-,16+
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
300 -36.6n/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)
BDBM91617
PNG
(17q | alpha7 agonists 17q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F |THB:10:8:1:4.5|
Show InChI InChI=1S/C19H21F6N4/c1-29(2)15-3-4-16(29)9-14(8-15)28-10-17(26-27-28)11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-7,10,14-16H,3-4,8-9H2,1-2H3/q+1/t14-,15-,16+
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
400 -35.9n/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