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: 3 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)	Ligand	Target/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	pH	Temp °C
Solute carrier family 22 member 2 (Homo sapiens (Human))	BDBM50216627 ((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...) Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2 |TLB:10:5:12:9.8.11,10:9:12:6.5.4,THB:4:5:8:12.3.11,4:3:6.5.10:8,1:3:6.5.10:8| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/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 ((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...) Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2 |TLB:10:5:12:9.8.11,10:9:12:6.5.4,THB:4:5:8:12.3.11,4:3:6.5.10:8,1:3:6.5.10:8| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.88E+5	n/a	n/a	n/a	n/a	n/a	n/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 ((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...) Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2 |TLB:10:5:12:9.8.11,10:9:12:6.5.4,THB:4:5:8:12.3.11,4:3:6.5.10:8,1:3:6.5.10:8| 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	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/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 ((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...) Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2 |TLB:10:5:12:9.8.11,10:9:12:6.5.4,THB:4:5:8:12.3.11,4:3:6.5.10:8,1:3:6.5.10:8| 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 AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+7	n/a	n/a	n/a	n/a	n/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 ((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...) Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2 |TLB:10:5:12:9.8.11,10:9:12:6.5.4,THB:4:5:8:12.3.11,4:3:6.5.10:8,1:3:6.5.10:8| 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 KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/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 ((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...) Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2 |TLB:10:5:12:9.8.11,10:9:12:6.5.4,THB:4:5:8:12.3.11,4:3:6.5.10:8,1:3:6.5.10:8| 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 AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.08E+4	n/a	n/a	n/a	n/a	n/a	n/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 ((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...) Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2 |TLB:10:5:12:9.8.11,10:9:12:6.5.4,THB:4:5:8:12.3.11,4:3:6.5.10:8,1:3:6.5.10:8| 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 AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	510	n/a	n/a	n/a	n/a	n/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 ((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...) Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2 |TLB:10:5:12:9.8.11,10:9:12:6.5.4,THB:4:5:8:12.3.11,4:3:6.5.10:8,1:3:6.5.10:8| 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 AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	16	n/a	n/a	n/a	n/a	n/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 ((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...) Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2 |TLB:10:5:12:9.8.11,10:9:12:6.5.4,THB:4:5:8:12.3.11,4:3:6.5.10:8,1:3:6.5.10:8| 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 AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/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 K	pH	Temp °C
BDBM11	BDBM50216627	CHEBI KEGG MMDB PC cid PC sid PDB	DrugBank KEGG PC cid PC sid PDB		-6.30	0.521	-6.83	4.55	7	30.1
Universidade de Santiago de Compostela					J Phys Chem B 109: 9719-26 (2005)
BDBM36127	BDBM50216627	CHEBI PC cid PC sid	DrugBank KEGG PC cid PC sid PDB		-5.94	0.0362	-5.98	4.29	7	30.1
Universidade de Santiago de Compostela					J Phys Chem B 109: 9719-26 (2005)
BDBM36250	BDBM50216627	PC cid PC sid	DrugBank KEGG PC cid PC sid PDB		-3.30	0.847	-4.13	2.38	7	30.1
Universidade de Santiago de Compostela					J Phys Chem B 109: 9719-26 (2005)