NPASS Natural Product

Natural Product: NPC322956

Natural Product ID:	NPC322956
Common Name:	3-Phosphoglyceric Acid
IUPAC Name:	(2R)-2-hydroxy-3-phosphonooxypropanoic acid
Synonyms:	3-Phosphoglycerate
Molecular Formula:	C3H7O7P
Standard InCHIKey:	OSJPPGNTCRNQQC-UWTATZPHSA-N
Standard InCHI:	InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
Canonical SMILES:	OC(=O)[C@@H](COP(=O)(O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	DOI[10.1007/s11306-012-0464-y]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria		PMID[21988831]

Biological Activity

Activity Type	# Activity
Kd	2

Activity Type	# Activity
Individual Protein	1
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4751	Protein Family	Phosphoglycerate kinase	Homo sapiens	Kd	=	109000	nM	9873589
NPT6074	Individual Protein	Phosphoglycerate kinase 1	Saccharomyces cerevisiae S288c	Kd	=	110000	nM	9804684

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC322956 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2660
0.1-0.2	16506
0.2-0.3	9864
0.3-0.4	1567
0.4-0.5	196
0.5-0.6	58
0.6-0.7	19
0.7-0.8	13
0.8-0.85	3
0.85-0.9	0
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC325307
0.9024	High Similarity	NPC320624
0.9024	High Similarity	NPC318951
0.8444	Intermediate Similarity	NPC328954
0.825	Intermediate Similarity	NPC328950
0.8205	Intermediate Similarity	NPC159089
0.7632	Intermediate Similarity	NPC329270
0.7273	Intermediate Similarity	NPC100742
0.7273	Intermediate Similarity	NPC121018
0.7273	Intermediate Similarity	NPC19044
0.7273	Intermediate Similarity	NPC97444
0.7273	Intermediate Similarity	NPC192402
0.7273	Intermediate Similarity	NPC24751
0.7273	Intermediate Similarity	NPC35661
0.7179	Intermediate Similarity	NPC321170
0.7179	Intermediate Similarity	NPC307739
0.7179	Intermediate Similarity	NPC266566
0.7179	Intermediate Similarity	NPC31433
0.7179	Intermediate Similarity	NPC76217
0.6909	Remote Similarity	NPC323945
0.6786	Remote Similarity	NPC320296
0.675	Remote Similarity	NPC261351
0.6512	Remote Similarity	NPC5505
0.6444	Remote Similarity	NPC116125
0.6364	Remote Similarity	NPC3547
0.6279	Remote Similarity	NPC325165
0.6279	Remote Similarity	NPC168052
0.6279	Remote Similarity	NPC191084
0.6279	Remote Similarity	NPC250870
0.6136	Remote Similarity	NPC103612
0.6136	Remote Similarity	NPC24967
0.6087	Remote Similarity	NPC316217
0.6087	Remote Similarity	NPC222792
0.6053	Remote Similarity	NPC317545
0.6053	Remote Similarity	NPC165122
0.6042	Remote Similarity	NPC313565
0.6042	Remote Similarity	NPC259982
0.6042	Remote Similarity	NPC228782
0.5962	Remote Similarity	NPC286989
0.5957	Remote Similarity	NPC320331
0.5926	Remote Similarity	NPC277878
0.5926	Remote Similarity	NPC317680
0.5897	Remote Similarity	NPC3343
0.5818	Remote Similarity	NPC196612
0.5818	Remote Similarity	NPC19676
0.5818	Remote Similarity	NPC323401
0.58	Remote Similarity	NPC38891
0.58	Remote Similarity	NPC270088
0.58	Remote Similarity	NPC242655
0.5714	Remote Similarity	NPC6883
0.566	Remote Similarity	NPC46254
0.5641	Remote Similarity	NPC82694
0.56	Remote Similarity	NPC319680

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC322956 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3803
0.1-0.2	3927
0.2-0.3	1027
0.3-0.4	248
0.4-0.5	86
0.5-0.6	49
0.6-0.7	7
0.7-0.8	14
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7368	Intermediate Similarity	NPD8235	Approved
0.7368	Intermediate Similarity	NPD8234	Approved
0.7368	Intermediate Similarity	NPD8236	Phase 1
0.7273	Intermediate Similarity	NPD8602	Approved
0.7273	Intermediate Similarity	NPD8600	Approved
0.7273	Intermediate Similarity	NPD8605	Approved
0.7273	Intermediate Similarity	NPD8603	Approved
0.7273	Intermediate Similarity	NPD8604	Approved
0.7273	Intermediate Similarity	NPD8601	Approved
0.7273	Intermediate Similarity	NPD8598	Approved
0.7273	Intermediate Similarity	NPD8599	Approved
0.7179	Intermediate Similarity	NPD8205	Approved
0.7179	Intermediate Similarity	NPD8202	Approved
0.7179	Intermediate Similarity	NPD8237	Approved
0.6923	Remote Similarity	NPD55	Approved
0.6923	Remote Similarity	NPD8204	Approved
0.6923	Remote Similarity	NPD54	Approved
0.6923	Remote Similarity	NPD8206	Approved
0.6923	Remote Similarity	NPD8203	Approved
0.6316	Remote Similarity	NPD8219	Approved
0.6316	Remote Similarity	NPD8220	Approved
0.5926	Remote Similarity	NPD65	Approved
0.5926	Remote Similarity	NPD8960	Approved
0.5926	Remote Similarity	NPD9007	Approved
0.5926	Remote Similarity	NPD9008	Approved
0.5926	Remote Similarity	NPD9009	Approved
0.5926	Remote Similarity	NPD9011	Approved
0.5926	Remote Similarity	NPD72	Approved
0.5926	Remote Similarity	NPD9010	Approved
0.5926	Remote Similarity	NPD64	Approved
0.5926	Remote Similarity	NPD66	Approved
0.5641	Remote Similarity	NPD8207	Approved

Structure

External Identifiers

PubChem CID	439183
ChEMBL	CHEMBL1160563
ZINC

Physicochemical Properties

Molecular Weight:	185.99
ALogP:	-1.2417
MLogP:	0.91
XLogP:	-2.952
# Rotatable Bonds:	8
Polar Surface Area:	134.1
# H-Bond Aceptor:	7
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	11

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