UCSF

ZINC00105246

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 12 Yes

Popular Name: 2,6-pyridinedicarboxylic acid 2,6-pyridinedicarboxylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 499-83-2 , N/A , [499-83-2]

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) -0.02 3.85 -113.1 0 5 -2 93 165.104 2 ↓
Lo Low (pH 4.5-6) -0.02 4.21 -51.4 1 5 -1 94 166.112 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 248 - 250 Enamine Building Blocks
MP 248-250° Oakwood Chemical
MP 254 - 256 Enamine Building Blocks
MP 254...256 Enamine Building Blocks
ALOGPS_SOLUBILITY 3.46e+00 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Purity 99% APIChem
biological_use Antibacterial agent IBScreen Bioactives
UniProt Database Links APHA_ECOLI; CWLJ_BACSU; DAPA1_ARATH; DAPA1_BACHD; DAPA1_CLOAB; DAPA1_STRCO; DAPA1_WHEAT; DAPA2_ARATH; DAPA2_BACHD; DAPA2_CLOAB; DAPA2_STRCO; DAPA2_WHEAT; DAPA_ACAM1; DAPA_ACHLI; DAPA_ACIC1; DAPA_ACIC5; DAPA_ACICJ; DAPA_ACIET; DAPA_ACIF2; DAPA_ACIF5; DAPA_ ChEBI
Melting_Point ca 245? dec. Alfa-Aesar
Melting_Point ca 245° dec. Alfa-Aesar
MP ca 249°(dec) Matrix Scientific
UniProt Database Links DAPA1_ARATH; DAPA1_BACHD; DAPA1_CLOAB; DAPA1_STRCO; DAPA1_WHEAT; DAPA2_ARATH; DAPA2_BACHD; DAPA2_CLOAB; DAPA2_STRCO; DAPA2_WHEAT; DAPA_ACAM1; DAPA_ACHLI; DAPA_ACIC1; DAPA_ACIC5; DAPA_ACICJ; DAPA_ACIET; DAPA_ACIF2; DAPA_ACIF5; DAPA_ACISJ; DAPA_ACTP2; DAPA_ ChEBI
mechanism Glutamate synapses blocker IBScreen Bioactives
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
H phrase H318: Causes serious eye damage Acros Organics
mechanism Inhibitor of ZereneX Building Blocks
mechanism Inhibitor of DPA synthesis IBScreen Bioactives IBScreen Bioactives
Warnings IRRITANT Matrix Scientific
biological_source Occurs in bacterial spores ZereneX Building Blocks
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Patent Database Links US2002188026; US2003021853; US2007191368; US2007249014; WO2008122503 ChEBI
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BLA1-3-B Beta-lactamase L1 (cluster #3 Of 3), Bacterial Bacteria 7800 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BLA1_STEMA P52700 Beta-lactamase L1, Stema 7800 0.60 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.