UCSF

ZINC66166128

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 17 Yes

Popular Name: 5-fluoro-3-(2-pyrrolidin-1-ylethyl)-1H-indole 5-fluoro-3-(2-pyrrolidin-1-yleth…

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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) 1.87 8.53 -37.6 2 2 1 20 233.31 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-1-E Myeloperoxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PERM_HUMAN P05164 Myeloperoxidase, Human 40 0.61 Binding ≤ 1μM
PERM_HUMAN P05164 Myeloperoxidase, Human 1030 0.49 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.