UCSF

ZINC28949902

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 9th, 2009 39 Yes

Popular Name: (2R)-N-[(1S)-2-[4-(tert-butylcarbamoyl)-4-(cyclobutylmethyl)-1-piperidyl]-1-[(4-fluorophenyl)methyl] (2R)-N-[(1S)-2-[4-(tert-butylcar…

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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) 2.80 9.95 -125.5 5 8 2 100 545.744 9 ↓
Mid Mid (pH 6-8) 2.80 8.6 -50.21 4 8 1 95 544.736 9 ↓
Mid Mid (pH 6-8) 2.80 6.14 -12.44 3 8 0 94 543.728 9 ↓
Mid Mid (pH 6-8) 2.80 7.5 -41.67 4 8 1 98 544.736 9 ↓

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 177 0.24 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 563 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 177 0.24 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 177 0.24 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 563 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% )