Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 179.3 BDBM50216627Purchase

Wt: 179.3 BDBM50465105Purchase

Wt: 179.3 BDBM50465106Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Hemagglutinin (Influenza A virus (strain A/Aichi/2/1968 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	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The cytopathic effect (CPE) inhibition test is used for measuring the antiviral effect. Monolayer cells in 96-well plates are inoculated with 0.1 ml ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MW2MBV
					More data for this Ligand-Target Pair
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 MCE 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 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 MCE 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE 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
Polymerase acidic protein (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 B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE 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 BindingDB Entry DOI: 10.7270/Q2ZW1Q61
					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 MCE 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
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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE 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 (strain A/Puerto Rico/8/1934 H1N...)	BDBM50465106 (CHEMBL3392935) Show SMILES C[C@H](N)C12CC3CC(CC(C3)C1)C2 |TLB:12:3:10:6.8.7,THB:12:7:10:3.4.11,11:9:6:12.3.4,11:3:6:10.9.8,1:3:6:10.9.8,1:3:10:6.8.7| 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/t8-,9?,10?,11?,12?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem		n/a	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Matrix protein 2 (Influenza A virus (strain A/Puerto Rico/8/1934 H1N...)	BDBM50465105 (CHEMBL1235691) Show SMILES [H][C@](C)(N)C12CC3([H])CC([H])(CC([H])(C3)C1)C2 |r,TLB:8:9:15:5.6.14,THB:8:6:15:16.9.11,11:9:5:15.12.14,11:12:5:16.9.8| 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/t8-,9?,10?,11?,12?/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem		n/a	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Matrix protein 2 (Influenza A virus (strain A/Puerto Rico/8/1934 H1N...)	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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE 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
Matrix protein 2 (Influenza A virus (A/Udorn/307/1972(H3N2)))	BDBM50465106 (CHEMBL3392935) Show SMILES C[C@H](N)C12CC3CC(CC(C3)C1)C2 |TLB:12:3:10:6.8.7,THB:12:7:10:3.4.11,11:9:6:12.3.4,11:3:6:10.9.8,1:3:6:10.9.8,1:3:10:6.8.7| 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/t8-,9?,10?,11?,12?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	340	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 (A/Udorn/307/1972(H3N2)))	BDBM50465106 (CHEMBL3392935) Show SMILES C[C@H](N)C12CC3CC(CC(C3)C1)C2 |TLB:12:3:10:6.8.7,THB:12:7:10:3.4.11,11:9:6:12.3.4,11:3:6:10.9.8,1:3:6:10.9.8,1:3:10:6.8.7| 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/t8-,9?,10?,11?,12?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.90E+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
Matrix protein 2 (Influenza A virus (A/Udorn/307/1972(H3N2)))	BDBM50465105 (CHEMBL1235691) Show SMILES [H][C@](C)(N)C12CC3([H])CC([H])(CC([H])(C3)C1)C2 |r,TLB:8:9:15:5.6.14,THB:8:6:15:16.9.11,11:9:5:15.12.14,11:12:5:16.9.8| 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/t8-,9?,10?,11?,12?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	320	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 (A/Udorn/307/1972(H3N2)))	BDBM50465105 (CHEMBL1235691) Show SMILES [H][C@](C)(N)C12CC3([H])CC([H])(CC([H])(C3)C1)C2 |r,TLB:8:9:15:5.6.14,THB:8:6:15:16.9.11,11:9:5:15.12.14,11:12:5:16.9.8| 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/t8-,9?,10?,11?,12?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.20E+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
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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE 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 (change energy unit to kcal/mol)

Found 3 hits in this search

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kJ/mole	-TΔS° kJ/mole	ΔH° kJ/mole	log K	pH	Temp °C
BDBM11	BDBM50216627	CHEBI KEGG MMDB PC cid PC sid PDB	CHEBI DrugBank KEGG PC cid PC sid PDB		-26.4	2.18	-28.6	4.55	7	30.1
Universidade de Santiago de Compostela					J Phys Chem B 109: 9719-26 (2005)
BDBM36127	BDBM50216627	PC cid PC sid	CHEBI DrugBank KEGG PC cid PC sid PDB		-24.9	0.152	-25.0	4.29	7	30.1
Universidade de Santiago de Compostela					J Phys Chem B 109: 9719-26 (2005)
BDBM36250	BDBM50216627	PC cid PC sid	CHEBI DrugBank KEGG PC cid PC sid PDB		-13.8	3.55	-17.3	2.38	7	30.1
Universidade de Santiago de Compostela					J Phys Chem B 109: 9719-26 (2005)