UCSF

ZINC28949904

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 9th, 2009 41 No

Popular Name: (2R)-N-[(1S)-2-[4-(tert-butylcarbamoyl)-4-(4-methylcyclohexyl)-1-piperidyl]-1-[(4-fluorophenyl)methy (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) 3.54 10.86 -126.34 5 8 2 100 573.798 8 ↓
Mid Mid (pH 6-8) 3.54 9.53 -50.61 4 8 1 95 572.79 8 ↓
Mid Mid (pH 6-8) 3.54 7.06 -12.61 3 8 0 94 571.782 8 ↓
Mid Mid (pH 6-8) 3.54 8.4 -42.19 4 8 1 98 572.79 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 7 0.28 Binding ≤ 10μM
MC3R-1-E Melanocortin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.23 Functional ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.27 Functional ≤ 10μM
MC5R-1-E Melanocortin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 888 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 6.8 0.28 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 6.8 0.28 Binding ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 230 0.23 Functional ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 10 0.27 Functional ≤ 10μM
MC5R_HUMAN P33032 Melanocortin Receptor 5, Human 888 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% )