UCSF

ZINC27738833

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 19th, 2009 41 No

Popular Name: (2R)-2-amino-N-[(2R,13S)-2-[(3-tert-butyl-4-hydroxy-phenyl)methyl]-3,7,14-trioxo-1,4,8-triazacyclote (2R)-2-amino-N-[(2R,13S)-2-[(3-t…

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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) 1.98 4.36 -67.4 8 10 1 164 566.723 7 ↓
Hi High (pH 8-9.5) 1.98 4.03 -26.23 7 10 0 163 565.715 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 2100 0.19 Binding ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 2100 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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