UCSF

ZINC28462093

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 42 No

Popular Name: 3-amino-N-[(1R)-2-[4-[1-[[(4-chlorophenyl)carbamoylamino]methyl]cyclohexyl]piperazin-1-yl]-1-[(2,4-d 3-amino-N-[(1R)-2-[4-[1-[[(4-chl…

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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) 4.60 8.82 -64.35 6 9 1 121 639.048 10 ↓
Mid Mid (pH 6-8) 4.60 10.98 -119.24 7 9 2 123 640.056 10 ↓

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 420 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 420 0.21 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 420 0.21 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% )