UCSF

ZINC00002070

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 17 No

Popular Name: 6-Fluoro-4-chromanone hydantoin 6-Fluoro-4-chromanone hydantoin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 68367-52-2 , 69684-83-9

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) 0.86 0.48 -8.57 2 5 0 67 236.202 0 ↓
Hi High (pH 8-9.5) 1.05 -2.11 -43.04 1 5 -1 74 235.194 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.63e+00 g/l DrugBank-experimental
M.P 240C Indofine
MP >240° Oakwood Chemical

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 29 0.62 Binding ≤ 10μM
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 9600 0.41 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 1100 0.49 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.56 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2200 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1A1_RAT P51635 Aldehyde Reductase, Rat 29 0.62 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 100 0.58 Binding ≤ 1μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 1000 0.49 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 1000 0.49 Binding ≤ 1μM
AK1A1_RAT P51635 Aldehyde Reductase, Rat 1740 0.47 Binding ≤ 10μM
AK1A1_PIG P50578 Aldehyde Reductase, Pig 1900 0.47 Binding ≤ 10μM
AK1A1_HUMAN P14550 Aldehyde Reductase, Human 4600 0.44 Binding ≤ 10μM
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 9600 0.41 Binding ≤ 10μM
ALDR_PIG P80276 Aldose Reductase, Pig 1100 0.49 Binding ≤ 10μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 1000 0.49 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 1000 0.49 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 100 0.58 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 170 0.56 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1000 0.49 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis
Retinoid metabolism and transport

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