UCSF

ZINC53298588

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 37 Yes

Popular Name: N-[3-cyano-6-(4-fluoro-2-hydroxy-phenyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-2-pyridyl]furan-2-carb N-[3-cyano-6-(4-fluoro-2-hydroxy…

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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) 4.35 12.79 -51.38 3 8 1 107 498.538 5 ↓
Mid Mid (pH 6-8) 4.35 10.44 -12.33 2 8 0 106 497.53 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KISSR-1-E Metastin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KISSR_HUMAN Q969F8 Metastin Receptor, Human 15 0.30 Binding ≤ 1μM
KISSR_HUMAN Q969F8 Metastin Receptor, Human 15 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

Rings

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

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