UCSF

ZINC00391915

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: Pyridine-2,4-dicarboxylic acid Pyridine-2,4-dicarboxylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 139528-85-1 , 207671-42-9 , 499-80-9 , [207671-42-9] , [499-80-9]

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) 0.59 3.86 -104.44 0 5 -2 93 165.104 2 ↓
Hi High (pH 8-9.5) 0.23 6.89 -24.83 2 12 0 133 482.925 8 ↓
Lo Low (pH 4.5-6) 0.59 4.26 -63.76 1 5 -1 94 166.112 2 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Antiviral agent ZereneX Building Blocks
Mp [°C] 243 - 246 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
biological_use Antiviral agent IBScreen Bioactives
Melting_Point ca 245? dec. Alfa-Aesar
Melting_Point ca 245° dec. Alfa-Aesar
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
UniProt Database Links PDCH_SPHPI ChEBI
mechanism Peptide hydrolase inhibitor IBScreen Bioactives
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
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGLN1-1-E Egl Nine Homolog 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.60 Binding ≤ 10μM
EGLN2-1-E Hypoxia-inducible Factor Prolyl Hydroxylase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.60 Binding ≤ 10μM
EGLN3-1-E Egl Nine Homolog 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.60 Binding ≤ 10μM
KDM4A-2-E Lysine-specific Demethylase 4A (cluster #2 Of 2), Eukaryotic Eukaryotes 700 0.72 Binding ≤ 10μM
KDM4C-2-E Lysine-specific Demethylase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 9400 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KDM4A_HUMAN O75164 Lysine-specific Demethylase 4A, Human 700 0.72 Binding ≤ 1μM
EGLN1_HUMAN Q9GZT9 Egl Nine Homolog 1, Human 6100 0.61 Binding ≤ 10μM
EGLN3_HUMAN Q9H6Z9 Egl Nine Homolog 3, Human 7000 0.60 Binding ≤ 10μM
EGLN2_HUMAN Q96KS0 Hypoxia-inducible Factor Prolyl Hydroxylase 1, Human 1500 0.68 Binding ≤ 10μM
KDM4A_HUMAN O75164 Lysine-specific Demethylase 4A, Human 4200 0.63 Binding ≤ 10μM
KDM4C_HUMAN Q9H3R0 Lysine-specific Demethylase 4C, Human 9400 0.59 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
HDMs demethylate histones
Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha

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

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