UCSF

ZINC00057140

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 3,5-Dibromo-2-hydroxybenzoic acid 3,5-Dibromo-2-hydroxybenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3147-55-5 , [3147-55-5]

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) 3.19 -2.1 -44.06 1 3 -1 60 294.906 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 223-228? Alfa-Aesar
Melting_Point 223-228° Alfa-Aesar
Mp [°C] 225 - 228 Acros Organics
Purity 95% Fluorochem
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
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
AK1C1-1-E Aldo-keto Reductase Family 1 Member C1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.94 Binding ≤ 10μM
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.83 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1C1_HUMAN Q04828 Aldo-keto Reductase Family 1 Member C1, Human 9 0.94 Binding ≤ 1μM
AK1C2_HUMAN P52895 Aldo-keto Reductase Family 1 Member C2, Human 82 0.83 Binding ≤ 1μM
AK1C1_HUMAN Q04828 Aldo-keto Reductase Family 1 Member C1, Human 2300 0.66 Binding ≤ 10μM
AK1C2_HUMAN P52895 Aldo-keto Reductase Family 1 Member C2, Human 82 0.83 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Retinoid metabolism and transport
Synthesis of bile acids and bile salts via 24-hydroxycholesterol
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol

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

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