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BDBM50080153 (1-Aminomethyl-cyclohexyl)-acetic acid::2-(1-(aminomethyl)cyclohexyl)acetic acid::CHEMBL940::CI-945::GABAPENTIN::GOE-3450::Neurontin::[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID

SMILES: NCC1(CC(O)=O)CCCCC1

InChI Key: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N

Data: 1 KI  5 IC50

PDB links: 4 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50080153   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50080153
PNG
((1-Aminomethyl-cyclohexyl)-acetic acid | 2-(1-(ami...)
Show SMILES NCC1(CC(O)=O)CCCCC1
Show InChI InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
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Article
PubMed
120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50080153
PNG
((1-Aminomethyl-cyclohexyl)-acetic acid | 2-(1-(ami...)
Show SMILES NCC1(CC(O)=O)CCCCC1
Show InChI InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair
Voltage-dependent calcium channel alpha2delta subunit


(Sus scrofa)
BDBM50080153
PNG
((1-Aminomethyl-cyclohexyl)-acetic acid | 2-(1-(ami...)
Show SMILES NCC1(CC(O)=O)CCCCC1
Show InChI InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
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n/an/a 70n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane


Bioorg Med Chem Lett 16: 2333-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.05.016
BindingDB Entry DOI: 10.7270/Q2CV4JJZ
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Rattus norvegicus)
BDBM50080153
PNG
((1-Aminomethyl-cyclohexyl)-acetic acid | 2-(1-(ami...)
Show SMILES NCC1(CC(O)=O)CCCCC1
Show InChI InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
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Article
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n/an/a 8.90E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of potassium-evoked [3H]norepinephrine release from rat neocortex


Bioorg Med Chem Lett 16: 2333-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.05.016
BindingDB Entry DOI: 10.7270/Q2CV4JJZ
More data for this
Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1


(Homo sapiens (Human))
BDBM50080153
PNG
((1-Aminomethyl-cyclohexyl)-acetic acid | 2-(1-(ami...)
Show SMILES NCC1(CC(O)=O)CCCCC1
Show InChI InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]-gabapentin in human brain membrane (A710 membrane)


Bioorg Med Chem Lett 14: 1913-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.087
BindingDB Entry DOI: 10.7270/Q2HQ3ZBQ
More data for this
Ligand-Target Pair
Voltage-dependent calcium channel alpha2delta subunit


(Sus scrofa)
BDBM50080153
PNG
((1-Aminomethyl-cyclohexyl)-acetic acid | 2-(1-(ami...)
Show SMILES NCC1(CC(O)=O)CCCCC1
Show InChI InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
PDB

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Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins


Bioorg Med Chem Lett 20: 362-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.089
BindingDB Entry DOI: 10.7270/Q2XD11S7
More data for this
Ligand-Target Pair