UCSF

ZINC01688638

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 9 Yes

Popular Name: 2-Methyl-1,3-thiazole-5-carboxylic acid 2-Methyl-1,3-thiazole-5-carboxyl…

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CAS Numbers: 40004-69-1 , [40004-69-1]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.39 2.18 -48.19 0 3 -1 53 142.159 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 138-140° Oakwood Chemical
MP 209 - 211 Enamine Building Blocks
MP 209...211 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks
Purity 90% Fluorochem
purity 95 Enamine Building Blocks
Purity 97% Matrix Scientific
PUBCHEM_PATENT_ID EP0037471A1; EP0377750A1; US4045567; US4199506; US4251261; US4267174; US4389403; US4437875; US4437876; US4586948; US5136042; WO2000034254A1 IBM Patent Data
Warnings IRRITANT Matrix Scientific
Warnings Irritant/Refrigerate Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 500 0.98 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 500 0.98 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events
Hydroxycarboxylic acid-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )