UCSF

ZINC28825979

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 40 Yes

Popular Name: N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-[(3,4-dimethoxyphenyl)methyl]-4-(1H-indol-3-yl)butanam N-[4-[(4-aminocyclohexyl)methyl]…

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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) 5.57 14.34 -54.22 4 6 1 82 546.776 11 ↓

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 3700 0.19 Binding ≤ 10μM
MC5R-1-E Melanocortin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 8300 0.18 Binding ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MSHR_MOUSE Q01727 Melanocortin Receptor 1, Mouse 3200 0.19 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 3700 0.19 Binding ≤ 10μM
MC5R_HUMAN P33032 Melanocortin Receptor 5, Human 8300 0.18 Binding ≤ 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% )