UCSF

ZINC36160563

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 45 No

Popular Name: N-[[(1S,3S)-3-[benzyl(2,2-dimethylpropanoyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-pyrrolidin-1-y N-[[(1S,3S)-3-[benzyl(2,2-dimeth…

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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) 7.69 19.95 -46.08 1 6 1 54 614.826 12 ↓
Hi High (pH 8-9.5) 7.69 17.45 -10.02 0 6 0 53 613.818 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 29 0.23 Binding ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 29 0.23 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 29 0.23 Binding ≤ 10μM
MTLR_HUMAN O43193 Motilin Receptor, Human 24 0.24 Functional ≤ 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% )