UCSF

ZINC58563915

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 40 No

Popular Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[(1S)-1-cyclohexyl-2-(dipropylamino) [(3S,4R)-1-tert-butyl-4-(2,4-dif…

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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) 6.92 17.11 -112.57 2 5 2 32 562.834 11 ↓
Hi High (pH 8-9.5) 6.92 14.05 -10.81 0 5 0 30 560.818 11 ↓
Mid Mid (pH 6-8) 6.92 14.69 -47.61 1 5 1 31 561.826 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 200 0.23 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 200 0.23 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 200 0.23 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 710 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Peptide ligand-binding receptors

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )