UCSF

ZINC36160615

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 38 No

Popular Name: (2E,7S,10R,13R)-13-benzyl-10-isopropyl-7-propyl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18), (2E,7S,10R,13R)-13-benzyl-10-iso…

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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) 3.78 8.78 -47.28 5 8 1 113 521.682 5 ↓
Mid Mid (pH 6-8) 3.78 7.73 -8.83 4 8 0 109 520.674 5 ↓

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 78 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 78 0.26 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 78 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% )

No pre-computed analogs available. Try a structural similarity search.