UCSF

ZINC36160701

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 39 No

Popular Name: (6S,9R,12R)-12-[(4-hydroxyphenyl)methyl]-9-isopropyl-6-propyl-4,7,10,13-tetrazabicyclo[16.4.0]docosa (6S,9R,12R)-12-[(4-hydroxyphenyl…

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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) 3.85 7.33 -45.19 6 8 1 124 537.725 5 ↓
Hi High (pH 8-9.5) 3.85 6.21 -16.81 5 8 0 120 536.717 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 6064 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 6064 0.19 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% )