UCSF

ZINC36160589

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 47 No

Popular Name: N-benzyl-N-[(1S,3R)-3-[[N-[(4-fluorophenyl)carbamoyl]-3-(2-morpholinoethoxy)anilino]methyl]cyclohexy N-benzyl-N-[(1S,3R)-3-[[N-[(4-fl…

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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) 7.45 15.74 -19.41 1 8 0 74 644.832 12 ↓
Mid Mid (pH 6-8) 7.45 18 -53.39 2 8 1 76 645.84 12 ↓

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 772 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 772 0.18 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 772 0.18 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% )