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BDBM50399767 CHEMBL2180253

SMILES: Oc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1

InChI Key: InChIKey=YRSRVRMUNDNIIH-GHTZIAJQSA-N

Data: 2 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 3 hits for monomerid = 50399767   
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 protein alpha-7 subunit


(Homo sapiens (Human))
BDBM50399767
PNG
(CHEMBL2180253)
Show SMILES Oc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(39.86,-14.21,;39.23,-15.62,;40.13,-16.87,;39.49,-18.26,;37.97,-18.41,;37.07,-19.65,;35.61,-19.17,;35.61,-17.63,;37.08,-17.16,;37.71,-15.77,;34.45,-20.2,;34.45,-21.74,;33.12,-19.43,;31.78,-20.19,;30.45,-19.41,;29.12,-20.19,;29.12,-21.74,;30.45,-22.5,;29.66,-21.16,;31.04,-20.66,;31.78,-21.74,;33.12,-22.51,;33.11,-24.05,;31.77,-24.82,;31.77,-26.36,;33.11,-27.13,;34.45,-26.36,;34.45,-24.82,)|
Show InChI InChI=1S/C22H23N3O3/c26-17-3-4-19-16(11-17)12-20(28-19)22(27)24-21-15-5-8-25(9-6-15)18(21)10-14-2-1-7-23-13-14/h1-4,7,11-13,15,18,21,26H,5-6,8-10H2,(H,24,27)/t18-,21+/m0/s1
PDB

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Article
PubMed
1.80n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50399767
PNG
(CHEMBL2180253)
Show SMILES Oc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(39.86,-14.21,;39.23,-15.62,;40.13,-16.87,;39.49,-18.26,;37.97,-18.41,;37.07,-19.65,;35.61,-19.17,;35.61,-17.63,;37.08,-17.16,;37.71,-15.77,;34.45,-20.2,;34.45,-21.74,;33.12,-19.43,;31.78,-20.19,;30.45,-19.41,;29.12,-20.19,;29.12,-21.74,;30.45,-22.5,;29.66,-21.16,;31.04,-20.66,;31.78,-21.74,;33.12,-22.51,;33.11,-24.05,;31.77,-24.82,;31.77,-26.36,;33.11,-27.13,;34.45,-26.36,;34.45,-24.82,)|
Show InChI InChI=1S/C22H23N3O3/c26-17-3-4-19-16(11-17)12-20(28-19)22(27)24-21-15-5-8-25(9-6-15)18(21)10-14-2-1-7-23-13-14/h1-4,7,11-13,15,18,21,26H,5-6,8-10H2,(H,24,27)/t18-,21+/m0/s1
PDB
MMDB

NCI pathway
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KEGG

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UniProtKB/TrEMBL

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antibodypedia
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PC cid
PC sid
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Article
PubMed
740n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50399767
PNG
(CHEMBL2180253)
Show SMILES Oc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(39.86,-14.21,;39.23,-15.62,;40.13,-16.87,;39.49,-18.26,;37.97,-18.41,;37.07,-19.65,;35.61,-19.17,;35.61,-17.63,;37.08,-17.16,;37.71,-15.77,;34.45,-20.2,;34.45,-21.74,;33.12,-19.43,;31.78,-20.19,;30.45,-19.41,;29.12,-20.19,;29.12,-21.74,;30.45,-22.5,;29.66,-21.16,;31.04,-20.66,;31.78,-21.74,;33.12,-22.51,;33.11,-24.05,;31.77,-24.82,;31.77,-26.36,;33.11,-27.13,;34.45,-26.36,;34.45,-24.82,)|
Show InChI InChI=1S/C22H23N3O3/c26-17-3-4-19-16(11-17)12-20(28-19)22(27)24-21-15-5-8-25(9-6-15)18(21)10-14-2-1-7-23-13-14/h1-4,7,11-13,15,18,21,26H,5-6,8-10H2,(H,24,27)/t18-,21+/m0/s1
PDB

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KEGG

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PC sid
UniChem

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Article
PubMed
n/an/an/an/a 30n/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair