UCSF

ZINC38578509

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 27th, 2010 37 Yes

Popular Name: 3-[4-[(2,4-dimethylphenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methyl-butyl]carbamoyl]phenyl]p 3-[4-[(2,4-dimethylphenoxy)methy…

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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) 6.64 17.44 -61.82 1 5 -1 78 500.659 11 ↓

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 3), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 85 0.27 Binding ≤ 10μM
PE2R3-1-E Prostanoid EP3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R3_MOUSE P30557 Prostanoid EP3 Receptor, Mouse 1.4 0.34 Binding ≤ 1μM
PE2R4_MOUSE P32240 Prostanoid EP4 Receptor, Mouse 85 0.27 Binding ≤ 1μM
PE2R3_MOUSE P30557 Prostanoid EP3 Receptor, Mouse 1.4 0.34 Binding ≤ 10μM
PE2R4_MOUSE P32240 Prostanoid EP4 Receptor, Mouse 85 0.27 Binding ≤ 10μM
PE2R3_MOUSE P30557 Prostanoid EP3 Receptor, Mouse 4.3 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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