UCSF

ZINC03789766

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 20 No

Popular Name: Fidarestat Fidarestat

Find On: PubMed — Wikipedia — Google

CAS Numbers: 136087-85-9 , [136087-85-9]

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) -0.42 -1.64 -13.53 4 7 0 111 279.227 1 ↓
Ref Reference (pH 7) -0.47 -8.26 -13.15 4 7 0 115 279.227 1 ↓
Hi High (pH 8-9.5) -0.29 -10.78 -42.88 3 7 -1 121 278.219 1 ↓
Mid Mid (pH 6-8) -0.23 -4.22 -41.82 3 7 -1 117 278.219 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.39 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 2500 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 30 0.53 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 35 0.52 Binding ≤ 1μM
AK1A1_PIG P50578 Aldehyde Reductase, Pig 2500 0.39 Binding ≤ 10μM
AK1A1_HUMAN P14550 Aldehyde Reductase, Human 1200 0.41 Binding ≤ 10μM
ALDR_PIG P80276 Aldose Reductase, Pig 2500 0.39 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 30 0.53 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 35 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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