UCSF

ZINC03960657

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 36 Yes

Popular Name: 3-(4-Fluorophenyl)-5-(4-(4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)bicyclo[2.2.2]octan-1-yl)-1,2,4-oxadiazole 3-(4-Fluorophenyl)-5-(4-(4-methy…

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CAS Numbers: 719272-75-0 , [719272-75-0]

Other Names:

MFCD13152290

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) 5.85 3.59 -19.15 0 6 0 69 497.496 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 1.9 0.34 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 2.2 0.34 Binding ≤ 1μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 2.2 0.34 Binding ≤ 1μM
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 1.9 0.34 Binding ≤ 10μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 2.2 0.34 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 2.2 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Estrogen biosynthesis
Glucocorticoid biosynthesis
The canonical retinoid cycle in rods (twilight vision)

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

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