UCSF

ZINC36127053

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 29 Yes

Popular Name: benzothiophen-3-yl-[2-methyl-1-(2-morpholinoethyl)indol-3-yl]methanone benzothiophen-3-yl-[2-methyl-1-(…

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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) 4.60 10.93 -12.75 0 4 0 34 404.535 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTGDS-1-E Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTGDS_MOUSE O09114 Prostaglandin-H2 D-isomerase, Mouse 18 0.37 Binding ≤ 1μM
PTGDS_MOUSE O09114 Prostaglandin-H2 D-isomerase, Mouse 18 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Rings

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

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