UCSF

ZINC20405015

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2008 26 Yes

Popular Name: 1-[(4-methylphenyl)sulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine 1-[(4-methylphenyl)sulfonyl]-4-[…

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CAS Number: 478077-40-6

Other Names:

MFCD01871669

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) 3.24 7.55 -11 0 5 0 54 385.411 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 131 - 133 KeyOrganics

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 32 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 32 0.40 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 16 0.42 Binding ≤ 1μM
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 32 0.40 Binding ≤ 10μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 16 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

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