UCSF

ZINC13796827

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 23 No

Popular Name: (5S)-9-chloro-2,2,4,5-tetramethyl-1,5-dihydrochromeno[3,4-f]quinoline (5S)-9-chloro-2,2,4,5-tetramethy…

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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) 5.58 9.54 -5.56 1 2 0 21 325.839 0 ↓

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 621 0.38 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 367 0.39 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 621 0.38 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 367 0.39 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.44 0.57 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 621 0.38 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 367 0.39 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.44 0.57 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 10 0.49 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.