UCSF

ZINC58568947

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 25 Yes

Popular Name: N-[(1R)-2-amino-1-benzyl-2-oxo-ethyl]-6-(2-thienyl)pyridine-3-carboxamide N-[(1R)-2-amino-1-benzyl-2-oxo-e…

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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) 2.65 5.57 -15.99 3 5 0 85 351.431 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HPGDS_HUMAN O60760 Hematopoietic Prostaglandin D Synthase, Human 1200 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glutathione conjugation
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.