UCSF

ZINC53312793

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 38 Yes

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

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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) 4.72 13.45 -50.25 3 8 1 107 512.565 6 ↓
Mid Mid (pH 6-8) 4.72 11.24 -12.06 2 8 0 106 511.557 6 ↓

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 11 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KISSR_RAT Q924U1 KiSS-1 Receptor, Rat 47 0.27 Binding ≤ 1μM
KISSR_HUMAN Q969F8 Metastin Receptor, Human 11 0.29 Binding ≤ 1μM
KISSR_RAT Q924U1 KiSS-1 Receptor, Rat 47 0.27 Binding ≤ 10μM
KISSR_HUMAN Q969F8 Metastin Receptor, Human 11 0.29 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.