UCSF

ZINC36349281

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 34 No

Popular Name: (E)-N-(5-bromo-2-methoxy-phenyl)sulfonyl-3-[2-(2-naphthylmethyl)phenyl]prop-2-enamide (E)-N-(5-bromo-2-methoxy-phenyl)…

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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) 6.57 10.31 -67.16 0 5 -1 79 535.439 7 ↓
Lo Low (pH 4.5-6) 6.39 12.28 -17.67 1 5 0 72 536.447 7 ↓

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 7 0.34 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R3_HUMAN P43115 Prostanoid EP3 Receptor, Human 0.6 0.38 Binding ≤ 1μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 890 0.25 Binding ≤ 1μM
PE2R3_HUMAN P43115 Prostanoid EP3 Receptor, Human 0.6 0.38 Binding ≤ 10μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 890 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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