UCSF

ZINC66066662

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 27 Yes

Popular Name: (15-acetoxy-13-oxo-12-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-17-yl) (15-acetoxy-13-oxo-12-oxabicyclo…

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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) 4.59 13.25 -11.29 0 6 0 79 376.449 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.29 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3220 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_RAT P22199 Mineralocorticoid Receptor, Rat 2900 0.29 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 3220 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.