UCSF

ZINC28478132

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 42 No

Popular Name: (2S,5S)-N-[(1R)-2-[4-(tert-butylcarbamoyl)-4-cyclohexyl-1-piperidyl]-1-[(4-fluorophenyl)methyl]-2-ox (2S,5S)-N-[(1R)-2-[4-(tert-butyl…

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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) 4.64 9.87 -42.88 4 8 1 98 586.817 9 ↓
Hi High (pH 8-9.5) 4.64 12.23 -128.31 5 8 2 100 587.825 9 ↓
Hi High (pH 8-9.5) 4.64 8.59 -12.23 3 8 0 94 585.809 9 ↓
Mid Mid (pH 6-8) 4.64 10.86 -48.68 4 8 1 95 586.817 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 3 0.28 Binding ≤ 10μM
MC3R-1-E Melanocortin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.23 Functional ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.29 Functional ≤ 10μM
MC5R-1-E Melanocortin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 3 0.28 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 3 0.28 Binding ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 150 0.23 Functional ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 2 0.29 Functional ≤ 10μM
MC5R_HUMAN P33032 Melanocortin Receptor 5, Human 450 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% )