UCSF

ZINC13796862

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 28 No

Popular Name: (4R,5S)-2,2,4-trimethyl-5-phenyl-4,5-dihydro-1H-chromeno[3,4-f]quinolin-3-one (4R,5S)-2,2,4-trimethyl-5-phenyl…

Find On: PubMed — Wikipedia — Google

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) 5.21 10.86 -8.07 1 3 0 38 369.464 1 ↓

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 1075 0.30 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 909 0.30 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 29 0.38 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 909 0.30 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 28.6 0.38 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1075 0.30 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 909 0.30 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 28.6 0.38 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 35 0.37 Functional ≤ 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.