UCSF

ZINC28949897

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 9th, 2009 40 No

Popular Name: (2R)-N-[(1S)-2-[4-(tert-butylcarbamoyl)-4-cyclohexyl-1-piperidyl]-1-[(4-fluorophenyl)methyl]-2-oxo-e (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) 3.77 11.02 -128.19 5 8 2 100 559.771 8 ↓
Mid Mid (pH 6-8) 3.77 9.69 -49.72 4 8 1 95 558.763 8 ↓
Mid Mid (pH 6-8) 3.77 7.22 -11.06 3 8 0 94 557.755 8 ↓
Mid Mid (pH 6-8) 3.77 8.56 -43.26 4 8 1 98 558.763 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 14 0.27 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.29 Functional ≤ 10μM
MC5R-1-E Melanocortin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 977 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 13.6 0.28 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 13.6 0.28 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 6.5 0.29 Functional ≤ 10μM
MC5R_HUMAN P33032 Melanocortin Receptor 5, Human 977 0.21 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% )