UCSF

ZINC64540899

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 30 Yes

Popular Name: 4-fluoro-2-[(3S)-4,4,4-trifluoro-3-hydroxy-1,1-dimethyl-3-[(1-naphthylamino)methyl]butyl]phenol 4-fluoro-2-[(3S)-4,4,4-trifluoro…

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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) 6.43 8.09 -11.33 3 3 0 52 421.434 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.28 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.36 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.28 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.28 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1000 0.28 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.28 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1000 0.28 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.28 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1000 0.28 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.28 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1000 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

Rings

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

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