UCSF

ZINC04212617

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 25 Yes

Popular Name: Clometacin Clometacin

Find On: PubMed — Wikipedia — Google

CAS Number: 25803-14-9

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) 3.79 11.06 -50.8 0 5 -1 71 356.785 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 200 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTGDS_MOUSE O09114 Prostaglandin-H2 D-isomerase, Mouse 200 0.38 Binding ≤ 1μM
PTGDS_MOUSE O09114 Prostaglandin-H2 D-isomerase, Mouse 200 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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