UCSF

ZINC02172613

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 27 No

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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Other Names:

MFCD03854282

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) 1.65 6.47 -15.7 1 6 0 82 373.449 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5210 0.27 Binding ≤ 10μM
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4170 0.28 Functional ≤ 10μM
Z100494-1-O C2C12 (Myoblast Cells) (cluster #1 Of 1), Other Other 4170 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 3900 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 2030 0.30 Binding ≤ 10μM
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 3900 0.28 Functional ≤ 10μM
Z80006 Z80006 3T3-L1 (Fibroblast Cells) 3900 0.28 Functional ≤ 10μM
Z100494 Z100494 C2C12 (Myoblast Cells) 4170 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

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