UCSF

ZINC28949909

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

Find On: PubMed — Wikipedia — Google

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) 3.52 10.03 -127.82 5 8 2 100 547.76 9 ↓
Mid Mid (pH 6-8) 3.52 8.69 -49.5 4 8 1 95 546.752 9 ↓
Mid Mid (pH 6-8) 3.52 6.22 -10.94 3 8 0 94 545.744 9 ↓
Mid Mid (pH 6-8) 3.52 7.57 -42.93 4 8 1 98 546.752 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 66 0.26 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 151 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 66.2 0.26 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 66.2 0.26 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 151 0.24 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% )