UCSF

ZINC22928084

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 31 Yes

Popular Name: 1-[(1S)-1-(4-fluorophenyl)-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]-4-methyl-piperazine 1-[(1S)-1-(4-fluorophenyl)-2-[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) 4.22 12.98 -91.43 2 4 2 15 426.624 8 ↓
Hi High (pH 8-9.5) 4.22 8.46 -3.76 0 4 0 13 424.608 8 ↓
Hi High (pH 8-9.5) 4.22 10.6 -41.96 1 4 1 14 425.616 8 ↓
Mid Mid (pH 6-8) 4.22 10.6 -40.19 1 4 1 14 425.616 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3829 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 3829 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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