UCSF

ZINC02496760

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2004 14 Yes

Popular Name: 2,3-dioxoindoline-7-carboxylic acid 2,3-dioxoindoline-7-carboxylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 25128-35-2 , [25128-35-2]

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) 0.35 1.76 -44.55 1 5 -1 90 190.134 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 268 - 275 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin 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
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
DNLI1-1-E DNA Ligase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DNLI1_HUMAN P18858 DNA Ligase 1, Human 4000 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Gap-filling DNA repair synthesis and ligation in GG-NER
Gap-filling DNA repair synthesis and ligation in TC-NER
Mismatch repair (MMR) directed by MSH2:MSH3 (MutSbeta)
Mismatch repair (MMR) directed by MSH2:MSH6 (MutSalpha)
Processive synthesis on the C-strand of the telomere
Processive synthesis on the lagging strand
Removal of DNA patch containing abasic residue
Resolution of AP sites via the multiple-nucleotide patch replacement pathway
Resolution of D-loop structures through Holliday junction intermediates

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

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