UCSF

ZINC28529282

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 46 No

Popular Name: (2R)-2-amino-N-[(1R)-1-[(4-chlorophenyl)methyl]-2-oxo-2-[4-[1-[[(2-phenylacetyl)amino]methyl]cyclohe (2R)-2-amino-N-[(1R)-1-[(4-chlor…

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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) 4.68 13.98 -116.59 6 8 2 111 646.276 12 ↓
Hi High (pH 8-9.5) 4.68 11.56 -17.41 4 8 0 108 644.26 12 ↓
Mid Mid (pH 6-8) 4.68 13.63 -64.19 5 8 1 109 645.268 12 ↓
Mid Mid (pH 6-8) 4.68 11.89 -54.01 5 8 1 109 645.268 12 ↓

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 130 0.21 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 130 0.21 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 130 0.21 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 420 0.19 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% )