UCSF

ZINC28646123

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2009 33 Yes

Popular Name: 1-[(1S)-1-(4-fluorophenyl)-2-[4-(2-naphthylmethyl)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) 4.48 13.47 -100.96 2 4 2 15 448.63 6 ↓
Hi High (pH 8-9.5) 4.48 8.87 -4.82 0 4 0 13 446.614 6 ↓
Mid Mid (pH 6-8) 4.48 13.67 -92.68 2 4 2 15 448.63 6 ↓
Mid Mid (pH 6-8) 4.48 11 -41.89 1 4 1 14 447.622 6 ↓

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 1250 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 1250 0.25 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% )