KNApSAcK

H25.11.29

tatesawa

a2kasakawa 2013 licensed under CC2.1

KNApSAcK

NCBI taxonomy

ChEMBLCTD Standard InChICAS RN

ID

webAPI

KNApSAcK:

KNApSAcK

Natural Ac-vity

Metabolite Ac-vity

Core System

KNApSAcK Family

(-)

()

33,707

101,500

9,450 (100)

KNApSAcK Family

KNApSAcK

(-)

()

101,500

9,450 (100)

KNApSAcK Family

KNApSAcK

?

(-)

()

PATHWAY

?

(-)

()

PATHWAY

()

MEDICUS, ENVIRON

(-)

()

33,707

101,500

1. 2.

()

()

()

1.

?

API

()

2. &

?

KNApSAcK

NCBI taxonomy

ChEMBLCTD Standard InChICAS RN

ID

webAPI

()

KNApSAcK core

Fp://Fp.biosciencedbc.jp/archive/knapsack/LATEST/knapsack_core.zip

(23,834) (50,048) (29,562)

: 101,443

KNApSAcK core

()

NCBI taxonomy NCBI

KNApSAcKNCBI taxonomy

NCBI taxonomy

KNApSAcKNCBI taxonomy

Organism, Genus, Family, Kingdom

Fp://Fp.biosciencedbc.jp/archive/knapsack/LATEST/knapsack_core.zip

NCBI taxonomycgi h]p://www.ncbi.nlm.nih.gov/Taxonomy/TaxIden^fier/tax_iden^fier.cgi

NCBI taxonomy

Status Code

1, 2

# speciesgenus90%

()

#- speciesgenus93%

KNApSAcKNCBI taxonomygenus

species,'11,147''

genus,'10,255''

family,'948''

kingdom,'6'' not'mapped,'1,478''

species,'60,578''

genus,'33,492''

family,'2,919''

kingdom,'12''not'mapped,'

4,442''

# : 82%

(NCBIKingdom)

#- : 87%

KNApSAcK

Viridiplantae,,18,313,,

Fungi,,1,575,,

Metazoa,,607,,others,,1,861,,

Viridiplantae,,84,241,,

Fungi,,5,143,,

Metazoa,,2,702,, others,,4,915,,

()

()

PubChem fingerprint

881(binary vector) KCF-S (GIW2013, Kotera et al.,)

KEGG Atom Type(integer vector)

() KEGG BRITE

br:08003, Phytochemical Compounds

KNApSAcK

NCBI taxonomy

ChEMBLCTD Standard InChICAS RN

ID

webAPI

(-)

()

()

MEDICUS, ENVIRON

(-)

()

+ PubChem

>73 >1200 >130

9,356 ( e.g. protein complex, cell line, ^ssue, organism,,,)

6,367 (unique UniProt ID) 2784

ref: h]p://cbi-society.org/home/documents/seminar/2009to12/CBI_Ikeda_511_d.pdf

Homo$sapiens,$2784$

Ra1us$norvegicus,$

773$

Mus$musculus,$

678$

others,$2132$

Release 17 (Aug. 2013)

Ver. Oct. 2013

C () G ()

53 C (MeSH Term), G (Entrez gene id) >88 (curated)

C () D () therapeu^c marker/mechanism D (MeSH Term) >18 (curated)

G D OMIM therapeu^c marker/mechanism >28 (curated)

KNApSAcKChEMBL, CTD

Standard InChI IUPAC (mol)

) Syringin KNApSAcK => InChI=1S/C17H24O9/

c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12?,13-,14+,15?,17+/m1/s1

ChEMBL => "InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1

Main Layer Main Layer => InChI=1S/{formula}/c{connec^ons}/h{H_atoms}

CAS RN ID

Linked'to'human'protein'target,'

4,712''

Linked'to'other'protein'target,'959''

Linked'to'target,'8,470''

No#target#or#unchecked,#1,519##

Linked'to'ChEMBL,'9,487''

Linked'to'ChEMBL'(main'layer),'6,173''

No'link,'34,388''

KNApSAcKChEMBL (Standard InChI)

KNApSAcK metabolite (50,048)

15,660 ChEMBL

main layer

Ac-vity

with%CTD%interac.on%link,%1,123%%

No%link,%48,925%%

91 448584

CTD disease 675

CTD gene 1032

with%KNApSAcK%link,%1,123%%

No%link,%11,959%%

KNApSAcKCTD (CAS RN)

KNApSAcK metabolite (50,048)

1,123

CTD chemical (with CAS RN) (13,082)

2%9%

1

KNApSAcK

NCBI taxonomy

ChEMBLCTD Standard InChICAS RN

ID

webAPI

ID ChEMBL: UniProt ID CTD: Entrez gene ID

ChEMBL Gene Ontology KEGG BRITE

KEGG BRITE

()

(-)

1

()

MEDICUS, ENVIRON

(-)

2

()

(-)

PATHWAY

3

()

PATHWAY

MEDICUS, ENVIRON

(-)

(-)

()

PATHWAY

MEDICUS, ENVIRON

(-)

(-)

1. Natural Ac-vity 2. MeSH Term, ICD-10

- CTD, KEGG MEDICUS 3. PATHWAY, GO

- interac-ng gene enrichment

KNApSAcK core

ChEMBLCTD Standard InChI

Ac^vity

KEGG GO, PATHWAY, ChEMBL

API