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BDBM50199518 (-)-huperzine B::CHEMBL245079::huperzine B

SMILES: CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23

InChI Key: InChIKey=YYWGABLTRMRUIT-HWWQOWPSSA-N

Data: 2 KI  3 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

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 6 hits for monomerid = 50199518   
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


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50199518
PNG
((-)-huperzine B | CHEMBL245079 | huperzine B)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
Show InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
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Article
PubMed
3.30n/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50199518
PNG
((-)-huperzine B | CHEMBL245079 | huperzine B)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
Show InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
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794n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibitory constant against fetal bovine serum (FBS) acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50199518
PNG
((-)-huperzine B | CHEMBL245079 | huperzine B)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
Show InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
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n/an/an/an/a 19n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199518
PNG
((-)-huperzine B | CHEMBL245079 | huperzine B)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
Show InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
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n/an/a 1.93E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50199518
PNG
((-)-huperzine B | CHEMBL245079 | huperzine B)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
Show InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human recombinant AChE.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM50199518
PNG
((-)-huperzine B | CHEMBL245079 | huperzine B)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
Show InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
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n/an/a 2.28E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BuChE in rat serum


Bioorg Med Chem 15: 1394-408 (2007)

More data for this
Ligand-Target Pair