UCSF

ZINC43071147

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 28 Yes

Popular Name: N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide N-[5-(2,6-dimethylphenyl)-1,3,4-…

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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) 3.53 8.08 -20.23 1 7 0 84 394.456 3 ↓
Hi High (pH 8-9.5) 3.60 6.42 -51.36 0 7 -1 91 393.448 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R3-1-E Prostanoid EP3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1995 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R3_HUMAN P43115 Prostanoid EP3 Receptor, Human 1995.26231 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Prostanoid ligand receptors

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