UCSF

ZINC36160655

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 41 No

Popular Name: (2E,7S,10R,13R)-7-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-10-isopropyl-17-oxa-5,8,11,14-tetrazab (2E,7S,10R,13R)-7-(4-aminobutyl)…

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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) 1.72 4.33 -106.84 9 10 2 161 567.731 7 ↓
Mid Mid (pH 6-8) 1.72 3.2 -53.5 8 10 1 156 566.723 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 664 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 664 0.21 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 664 0.21 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.