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BDBM50417093 CHEMBL1258358

SMILES: O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Oc1ccccc1

InChI Key: InChIKey=IVTLKVFNSBDYFY-RBUKOAKNSA-N

Data: 2 KI  1 Kd

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 3 hits for monomerid = 50417093   
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
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50417093
PNG
(CHEMBL1258358)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Oc1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(9.02,-7.03,;9.04,-5.49,;7.71,-4.7,;6.37,-5.45,;4.9,-4.81,;3.55,-5.42,;3.27,-6.81,;4.64,-6.18,;4.38,-4.27,;4.83,-3.16,;6.17,-6.83,;6.93,-8.17,;6.15,-9.5,;4.61,-9.48,;3.83,-10.81,;4.59,-12.15,;6.14,-12.16,;6.91,-10.83,;10.38,-4.73,;11.71,-5.52,;11.68,-7.06,;13,-7.85,;14.35,-7.1,;14.37,-5.55,;13.04,-4.77,)|
Show InChI InChI=1S/C20H23N3O2/c24-20(25-17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
37.1n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50417093
PNG
(CHEMBL1258358)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Oc1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(9.02,-7.03,;9.04,-5.49,;7.71,-4.7,;6.37,-5.45,;4.9,-4.81,;3.55,-5.42,;3.27,-6.81,;4.64,-6.18,;4.38,-4.27,;4.83,-3.16,;6.17,-6.83,;6.93,-8.17,;6.15,-9.5,;4.61,-9.48,;3.83,-10.81,;4.59,-12.15,;6.14,-12.16,;6.91,-10.83,;10.38,-4.73,;11.71,-5.52,;11.68,-7.06,;13,-7.85,;14.35,-7.1,;14.37,-5.55,;13.04,-4.77,)|
Show InChI InChI=1S/C20H23N3O2/c24-20(25-17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
501n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50417093
PNG
(CHEMBL1258358)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Oc1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(9.02,-7.03,;9.04,-5.49,;7.71,-4.7,;6.37,-5.45,;4.9,-4.81,;3.55,-5.42,;3.27,-6.81,;4.64,-6.18,;4.38,-4.27,;4.83,-3.16,;6.17,-6.83,;6.93,-8.17,;6.15,-9.5,;4.61,-9.48,;3.83,-10.81,;4.59,-12.15,;6.14,-12.16,;6.91,-10.83,;10.38,-4.73,;11.71,-5.52,;11.68,-7.06,;13,-7.85,;14.35,-7.1,;14.37,-5.55,;13.04,-4.77,)|
Show InChI InChI=1S/C20H23N3O2/c24-20(25-17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 347n/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair