UCSF

ZINC28953557

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 9th, 2009 40 No

Popular Name: N-[[1-[4-[(3R,4S)-4-(4-chlorophenyl)-1-isopropyl-pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]me N-[[1-[4-[(3R,4S)-4-(4-chlorophe…

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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) 5.91 11.28 -47.85 2 7 1 74 588.238 8 ↓
Mid Mid (pH 6-8) 5.91 8.81 -13.28 1 7 0 73 587.23 8 ↓
Lo Low (pH 4.5-6) 5.91 13.35 -111.88 3 7 2 75 589.246 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 330 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 330 0.23 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 330 0.23 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% )