UCSF

ZINC36160602

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 35 No

Popular Name: (2S,5R,8R)-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2-propyl-3,6,9,18-tetrazacyclooctadecane-1,4,7-tr (2S,5R,8R)-8-[(4-hydroxyphenyl)m…

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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) 3.69 5.88 -43.48 6 8 1 124 489.681 5 ↓
Hi High (pH 8-9.5) 3.69 4.66 -13.41 5 8 0 120 488.673 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 1197 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 1197 0.24 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.