HISTIDINE


Synonyms	FEMA NO. 3694 Histidine L-histidine NSC-137773
Status
Molecule Category	UNKNOWN
UNII	4QD397987E
EPA CompTox	DTXSID9023126


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	HNDVDQJCIGZPNO-YFKPBYRVSA-N
Smiles	N[C@@H](Cc1c[nH]cn1)C(=O)O
InChI	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H9N3O2
Molecular Weight	155.16
AlogP	-0.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	92.0
Molecular species	ZWITTERION
Aromatic Rings	1.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity	Reference
Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake at 200 uM preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH	Homo sapiens	92.0 %
Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH	Homo sapiens	92.0 %

Cross References

Resources	Reference
ChEBI	15971
ChEMBL	CHEMBL17962
DrugBank	DB00117
DrugCentral	1377
FDA SRS	4QD397987E
Human Metabolome Database	HMDB0000177
Guide to Pharmacology	3310
KEGG	C00135
PharmGKB	PA449882
PubChem	6274
SureChEMBL	SCHEMBL3259
ZINC	ZINC000006661227

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).