Molecule

Pyridoxamine

AlkaPlorer ID: AK009895

Synonym: None

IUPAC Name: [3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylazanium

Structure

SMILES: CC1=NC=C(CO)C(C[NH3+])=C1O

InChI: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1

InChIKey: NHZMQXZHNVQTQA-UHFFFAOYSA-O

Reference

Cloning and characterization of Arabidopsis thaliana pyridoxal kinase

PubChem CID: 25245492

CAS: 85-87-0

LOTUS: LTS0099651

NPASS: NPC63338

COCONUT: CNP0195117

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Allium sativum	Allium	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Saccharomyces cerevisiae	Saccharomyces	Saccharomycetaceae	Saccharomycetales	Saccharomycetes	Ascomycota	Fungi	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Properties Information

Molecule Weight: 169.20399999999998

TPSA？: 80.99000000000001

MolLogP？: -0.6701800000000001

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cytochrome P450 1A2	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	AC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	AC50	nan	None	None
Homo sapiens	Histone acetyltransferase GCN5	Potency	31622.8	nM	None
Homo sapiens	Histone deacetylase 6	Inhibition	-2.27	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	7.4	%	10.6019/CHEMBL4808148
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Potency	12589.3	nM	None
Homo sapiens	Prelamin-A/C	Potency	446.7	nM	None
Homo sapiens	Pyridoxal kinase	Km	130000.0	nM	10.1021/np9005019
Homo sapiens	Vitamin D receptor	Potency	89125.1	nM	None
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	37.34	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-0.15	%	10.6019/CHEMBL4495565
None	ADMET	Activity	92.0	%	10.1016/j.bmc.2009.02.018
None	NON-PROTEIN TARGET	Activity	32.0	%	10.1016/j.bmc.2009.02.018
None	No relevant target	Activity	14.0	%	10.1016/j.bmc.2009.02.018
None	No relevant target	pKa	10.34	None	10.1007/s11095-013-1232-z
None	Unchecked	IC50	1030000.0	nM	10.1016/j.bmcl.2011.08.123
None	Unchecked	IC50	7000000.0	nM	10.1016/j.bmcl.2011.08.123
None	Unchecked	Ki	1400000.0	nM	10.1016/j.bmcl.2011.08.123
None	Unchecked	Ki	1420000.0	nM	10.1016/j.bmcl.2011.08.123

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT002054	CC(=O)C(=O)O.Cc1ncc(CO)c(CN)c1O>>C[C@H](N)C(=O)O.Cc1ncc(CO)c(C=O)c1O	None
AKRT015295	Cc1ncc(CO)c(C=O)c1O>>Cc1ncc(CO)c(CN)c1O	R01710
AKRT015299	Cc1ncc(CO)c(CN)c1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Cc1ncc(COP(=O)(O)O)c(CN)c1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	None
AKRT015300	Cc1ncc(CO)c(CN)c1O.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>Cc1ncc(COC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CN)c1O	enzymemap_34466
AKRT015301	Cc1ncc(CO)c(CN)c1O>>Cc1ncc(CO)c(C=O)c1O	R01710
AKRT015302	Cc1ncc(CO)c(CN)c1O>>Cc1ncc(COP(=O)(O)O)c(CN)c1O	PYRAMKIN-RXN
AKRT015330	Cc1ncc(COP(=O)(O)O)c(CN)c1O>>Cc1ncc(CO)c(CN)c1O	RXN-14046