UCSF

ZINC44406173

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 40 No

Popular Name: (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(2-dimethylaminoethyl)-2-oxo-piperazin-1 (2S)-2-[(3S)-4-[(2R)-2-amino-3-(…

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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) 2.08 12.97 -119.84 5 8 2 102 549.691 10 ↓
Mid Mid (pH 6-8) 2.08 12.64 -50.35 4 8 1 100 548.683 10 ↓

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 624 0.22 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 391 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 624 0.22 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 624 0.22 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 391 0.22 Functional ≤ 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% )