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BDBM50216627 (alpha-methyl-1-adamantyl)methylamine::1-Adamantan-1-yl-ethylamine::CHEMBL959::RIMANTADINE::rimantadin::rimantidin

SMILES: CC(N)C12CC3CC(CC(C3)C1)C2

InChI Key: InChIKey=UBCHPRBFMUDMNC-UHFFFAOYSA-N

Data: 5 IC50  4 Kd  3 ITC

PDB links: 2 PDB IDs match 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 9 hits for monomerid = 50216627   
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
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM50216627
PNG
((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...)
Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
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Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 2


(Homo sapiens (Human))
BDBM50216627
PNG
((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...)
Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
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Article
PubMed
n/an/a 2.88E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 1


(Homo sapiens (Human))
BDBM50216627
PNG
((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...)
Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
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Article
PubMed
n/an/a 7.30E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Matrix protein 2


(Influenza A virus (A/Udorn/307/1972(H3N2)))
BDBM50216627
PNG
((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...)
Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
UniProtKB/SwissProt

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Article
PubMed
n/an/an/a>1.00E+7n/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL


Assay Description
Binding affinity to Influenza A virus A/Udorn/72 M2 proton channel S31N mutant expressed in Xenopus laevis oocytes at pH 5.5 by two-electrode voltage...


ACS Med Chem Lett 9: 198-203 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00458
BindingDB Entry DOI: 10.7270/Q2GQ71F3
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50216627
PNG
((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...)
Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
PDB
MMDB

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Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) PA endonuclease infected in MDCK cells assessed as reduction in virus titer treated with c...


Eur J Med Chem 161: 526-532 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.063
More data for this
Ligand-Target Pair
Matrix protein 2


(Influenza A virus (A/Udorn/307/1972(H3N2)))
BDBM50216627
PNG
((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...)
Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
UniProtKB/SwissProt

GoogleScholar
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CHEMBL
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KEGG
PC cid
PC sid
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UniChem

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Article
PubMed
n/an/a 1.08E+4n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes assessed as blockade of inward currents at...


ACS Med Chem Lett 9: 198-203 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00458
BindingDB Entry DOI: 10.7270/Q2GQ71F3
More data for this
Ligand-Target Pair
Matrix protein 2


(Influenza A virus (A/Udorn/307/1972(H3N2)))
BDBM50216627
PNG
((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...)
Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


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Article
PubMed
n/an/an/a 510n/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL


Assay Description
Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel by isothermal calorimetric titration


ACS Med Chem Lett 9: 198-203 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00458
BindingDB Entry DOI: 10.7270/Q2GQ71F3
More data for this
Ligand-Target Pair
Matrix protein 2


(Influenza A virus)
BDBM50216627
PNG
((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...)
Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
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KEGG
PC cid
PC sid
PDB
UniChem

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Similars

Article
PubMed
n/an/an/a 16n/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry


Bioorg Med Chem Lett 20: 4182-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.049
BindingDB Entry DOI: 10.7270/Q2X92F3K
More data for this
Ligand-Target Pair
Matrix protein 2


(Influenza A virus (A/Udorn/307/1972(H3N2)))
BDBM50216627
PNG
((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...)
Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
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KEGG
PC cid
PC sid
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UniChem

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Similars

Article
PubMed
n/an/an/a 7.00E+3n/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL


Assay Description
Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes at pH 5.5 by two-electrode voltage c...


ACS Med Chem Lett 9: 198-203 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00458
BindingDB Entry DOI: 10.7270/Q2GQ71F3
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 3 hits for monomerid = 50216627
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM11
JPEG
BDBM50216627
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
DrugBank
KEGG
PC cid
PC sid
PDB
-6.300.521-6.834.55730.1



Universidade de Santiago de Compostela





J Phys Chem B 109: 9719-26 (2005)

BDBM36127
JPEG
BDBM50216627
JPEG
CHEBI
PC cid
PC sid
DrugBank
KEGG
PC cid
PC sid
PDB
-5.940.0362-5.984.29730.1



Universidade de Santiago de Compostela





J Phys Chem B 109: 9719-26 (2005)

BDBM36250
JPEG
BDBM50216627
JPEG
PC cid
PC sid
DrugBank
KEGG
PC cid
PC sid
PDB
-3.300.847-4.132.38730.1



Universidade de Santiago de Compostela





J Phys Chem B 109: 9719-26 (2005)