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BDBM10970 (4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-indolo[3,2-e][1,2]oxazin-6-yl N-(2-ethylphenyl)carbamate::2-ethylphenylgeneserine oxazine

SMILES: [H][C@]12ON(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3CC)ccc1N2C

InChI Key: InChIKey=ZOBDWFRKFSPCRB-UNMCSNQZSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 10970   
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
Acetylcholinesterase


(Homo sapiens (human))
BDBM10970
PNG
((4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-ind...)
Show SMILES CCc1ccccc1NC(=O)Oc1ccc2N(C)[C@H]3ON(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1
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PC sid
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Article
PubMed
n/an/a 65n/an/an/an/a8.037



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 45: 3684-91 (2002)


Article DOI: 10.1021/jm010491d
BindingDB Entry DOI: 10.7270/Q22J6933
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10970
PNG
((4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-ind...)
Show SMILES CCc1ccccc1NC(=O)Oc1ccc2N(C)[C@H]3ON(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.10n/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10970
PNG
((4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-ind...)
Show SMILES CCc1ccccc1NC(=O)Oc1ccc2N(C)[C@H]3ON(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 310n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 45: 3684-91 (2002)


Article DOI: 10.1021/jm010491d
BindingDB Entry DOI: 10.7270/Q22J6933
More data for this
Ligand-Target Pair