PubChem資料庫簡介-免費查詢藥物與有機化學分子的資料庫

皮膚科  王修含 醫師

PubChem資料庫提供與生物活動相關的有機小分子資料,由美國國家衛生研究院(NIH)的下屬機構:「美國國家生物技術信息中心」(NCBI)負責維護。PubChem屬於NIH「分子圖書館」( Molecular Libraries Roadmap Initiative)的一部份,可由www免費進入查詢資訊,亦可利用FTP將其內數以百萬筆的化學資料庫免費下載。

PubChem資料庫可查詢各種有機化學分子,包括藥物、化工原料皆收錄在內。

以查詢藥物阿斯匹靈(aspirin)為例:
1. 先進入PubChem首頁
http://pubchem.ncbi.nlm.nih.gov/


2. 在搜尋欄打入"aspirin", 會出現與aspirin有關的各種化合物


以第一項為例:除了結構式簡圖之外,尚有下列摘要資訊
aspirin; Acylpyrin; Colfarit ...
IUPAC: 2-acetyloxybenzoic acid
MW: 180.157420 g/mol | MF: C9H8O4
Tested in BioAssays: All: 225, Active: 2; BioActivity Analysis
Cyclooxygenase Inhibitors... more

3. 選擇其中一項,進入極其詳盡的細節說明


這些細項,包括


Drug and Chemical Information:         

Pharmacological Action
(藥理學作用)
Pharmacological Classification (藥理學分類)
Chemical Classification (化學分類)
Safety and Toxicology (安全性與毒理學)



BioActivity Results:
Tested in BioAssays
BioActivity Summary

Depositor-Supplied Synonyms: (Total: 326)


Properties Computed from Structure:
Molecular Weight180.15742 [g/mol]
Molecular FormulaC9H8O4
XLogP1.4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Exact Mass180.042259
MonoIsotopic Mass180.042259
Topological Polar Surface Area63.6
Heavy Atom Count13
Formal Charge0
Complexity212
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-acetyloxybenzoic acid
Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
InChI: InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,
12)/f/h11H



Compound Information:
CID: 2244   
Create Date: 2004-09-16

Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 1406 Links


Substance Information:
Substances
Category



上述各項的詳細情況附錄於後,以供參考:



Drug and Chemical Information: (Total:1)         

Pharmacological Action

Anti-Inflammatory Agents, Non-Steroidal - Anti-inflammatory agents that are not steroids. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and ...


Fibrinolytic Agents - Fibrinolysin or agents that convert plasminogen to fibrinolysin (PLASMIN).


Platelet Aggregation Inhibitors - Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and ...


Cyclooxygenase Inhibitors - Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme ...



  Pharmacological Classification
Chemical Actions and Uses
      Pharmacologic Actions
            Molecular Mechanisms of Pharmacological Action
                  Enzyme Inhibitors
                        Cyclooxygenase Inhibitors
                  Fibrin Modulating Agents
                        Fibrinolytic Agents
            Physiological Effects of Drugs
                  Peripheral Nervous System Agents
                        Sensory System Agents
                              Analgesics
                                    Analgesics, Non-Narcotic
                                          Anti-Inflammatory Agents, Non-Steroidal
                                                Cyclooxygenase Inhibitors
            Therapeutic Uses
                  Anti-Inflammatory Agents
                        Anti-Inflammatory Agents, Non-Steroidal
                              Cyclooxygenase Inhibitors
                  Antirheumatic Agents
                        Anti-Inflammatory Agents, Non-Steroidal
                  Cardiovascular Agents
                        Fibrinolytic Agents
                  Hematologic Agents
                        Fibrinolytic Agents
                        Platelet Aggregation Inhibitors


  Chemical Classification
Organic Chemicals
      Carboxylic Acids
            Acids, Carbocyclic
                  Benzoic Acids
                        Hydroxybenzoic Acids
                              Salicylic Acids
                                    Aspirin
            Hydroxy Acids
                  Hydroxybenzoic Acids
                        Salicylic Acids
                              Aspirin
      Phenols
            Hydroxybenzoic Acids
                  Salicylic Acids
                        Aspirin


Safety and Toxicology

HSDB - Peer-reviewed summary of toxicity and biomedical effects


NIOSH ICSC - NIOSH International Chemical Safety Cards


NJ-HSFS - New Jersey Material Data Safety Sheets


CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests


EINECS - European Inventory of Existing Commercial Chemical Substances


GENETOX - Genetic toxicology information


Haz-Map - Occupational toxicology information


TOXLINE - Citations to the toxicological literature


LactMed - Information on chemicals that breastfeeding mothers may be exposed


ClinicalTrials.gov - Registry of federal and private clinical trials


NTP DBS - Toxicological assay results



Literature Choose by Subheadings:

Literature Keyword Mining Tool



BioActivity Results:
Tested in BioAssays: All: 225   Active: 2   Inactive: 214
BioActivity Summary:
This Compound   with Similar Compounds

AID: 1195 Source: EPA DSSTox
DSSTox (FDAMDD) FDA Maximum (Recommended) Daily Dose Database

AID: 1030 Source: NCGC
Concentration-Response Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1)

AID: 1460 Source: NCGC
qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding

AID: 1459 Source: NCGC
Validation of Assay for Modulators of Lamin A Splicing

more ...

Depositor-Supplied Synonyms: (Total: 326)
Display: Next 10 | All | Sort: Weight Alphabetic


Properties Computed from Structure:
Molecular Weight180.15742 [g/mol]
Molecular FormulaC9H8O4
XLogP1.4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Exact Mass180.042259
MonoIsotopic Mass180.042259
Topological Polar Surface Area63.6
Heavy Atom Count13
Formal Charge0
Complexity212
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-acetyloxybenzoic acid
Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
InChI: InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,
12)/f/h11H



Compound Information:
CID: 2244   
Create Date: 2004-09-16

Related Compounds:
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