UCSF

ZINC36160433

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 40 No

Popular Name: (2R)-2-amino-N-[(1S,4R)-4-[(3-tert-butyl-4-hydroxy-phenyl)methyl]-2,5,8-trioxo-3,6,9-triazacyclotrid (2R)-2-amino-N-[(1S,4R)-4-[(3-te…

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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) 2.22 4.77 -61.12 8 10 1 164 552.696 7 ↓
Mid Mid (pH 6-8) 2.22 4.36 -14.81 7 10 0 163 551.688 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 33 0.26 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 33 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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