UCSF

ZINC28528177

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 21 Yes

Popular Name: (2R)-N,N-diethyl-2-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanamine (2R)-N,N-diethyl-2-(2-fluorophen…

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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) 2.71 9.17 -96.32 2 3 2 12 295.446 6 ↓
Mid Mid (pH 6-8) 2.71 6.7 -29.93 1 3 1 11 294.438 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 111 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 111 0.46 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 111 0.46 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% )