UCSF

ZINC43015298

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 6th, 2010 27 Yes

Popular Name: N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-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) 4.21 8.82 -17.43 1 6 0 67 380.473 3 ↓
Hi High (pH 8-9.5) 4.28 7.14 -55.86 0 6 -1 74 379.465 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 5 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R3_HUMAN P43115 Prostanoid EP3 Receptor, Human 5.01187234 0.43 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% )