UCSF

ZINC28461605

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 44 No

Popular Name: 3-amino-N-[(1R)-1-[(2,4-dichlorophenyl)methyl]-2-[4-[1-[[(4-dimethylaminophenyl)carbamoylamino]methy 3-amino-N-[(1R)-1-[(2,4-dichloro…

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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) 4.02 8.89 -58.84 6 10 1 125 647.672 11 ↓
Mid Mid (pH 6-8) 4.02 10.77 -109.44 7 10 2 126 648.68 11 ↓
Lo Low (pH 4.5-6) 4.02 11.51 -143.79 8 10 0 127 649.688 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 62 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 62 0.23 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 62 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% )