UCSF

ZINC40953486

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 32 Yes

Popular Name: (1R,2R)-N-[(1S)-2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)-1-piperidyl]-1-methyl-ethyl]-2-phenyl-cycl (1R,2R)-N-[(1S)-2-[4-(5-bromo-2-…

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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) 3.99 12.44 -51.97 3 6 1 71 498.445 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLD1-1-E Phospholipase D1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.37 Binding ≤ 10μM
PLD2-1-E Phospholipase D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLD1_HUMAN Q13393 Phospholipase D1, Human 3.7 0.37 Binding ≤ 1μM
PLD1_HUMAN Q13393 Phospholipase D1, Human 3.7 0.37 Binding ≤ 10μM
PLD2_HUMAN O14939 Phospholipase D2, Human 6400 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Role of phospholipids in phagocytosis
Synthesis of PA
Synthesis of PG

Analogs ( Draw Identity 99% 90% 80% 70% )