UCSF

ZINC00409156

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 12 Yes

Popular Name: 3,5-Dichlorosalicylic acid 3,5-Dichlorosalicylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 320-72-9 , [320-72-9]

Download: MOL2 SDF SMILES Flexibase

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) 2.92 -0.9 -44.19 1 3 -1 60 206.004 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 222-225? Alfa-Aesar
Melting_Point 222-225° Alfa-Aesar
MP 227 TCI
Purity 95% Fluorochem

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 6 0.96 Binding ≤ 10μM
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 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 5.9 0.96 Binding ≤ 1μM
AK1C2_HUMAN P52895 Aldo-keto Reductase Family 1 Member C2, Human 70 0.83 Binding ≤ 1μM
AK1C1_HUMAN Q04828 Aldo-keto Reductase Family 1 Member C1, Human 5.9 0.96 Binding ≤ 10μM
AK1C2_HUMAN P52895 Aldo-keto Reductase Family 1 Member C2, Human 70 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% )