UCSF

ZINC40914505

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 26 No

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) 4.26 11.15 -13.95 1 3 0 42 360.482 2

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 2900 0.30 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.33 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 31 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1 0.48 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 31 0.40 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2900 0.30 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1 0.48 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 31 0.40 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

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