UCSF

ZINC03780631

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Substance Information

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

Popular Name: fluoroBLAHdione fluoroBLAHdione

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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) 2.25 -2.82 -9.39 2 4 0 58 268.247 0 ↓

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 27 0.53 Binding ≤ 10μM
ALDR-2-E Aldose Reductase (cluster #2 Of 5), Eukaryotic Eukaryotes 300 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1A1_PIG P50578 Aldehyde Reductase, Pig 27 0.53 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 300 0.46 Binding ≤ 1μM
AK1A1_PIG P50578 Aldehyde Reductase, Pig 27 0.53 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 300 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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