UCSF

ZINC58543246

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 36 No

Popular Name: N-[(1R)-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]-2-[2,4,8-trioxo-3-[(1S,2S)-2-phenylcyclopropyl]-1H N-[(1R)-3,3,3-trifluoro-1-isopro…

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Annotations

Vendors

    None

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) 1.97 9.64 -18.72 2 9 0 123 504.465 8 ↓
Hi High (pH 8-9.5) 2.43 7.31 -51.5 1 9 -1 126 503.457 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-2-E Neutrophil Elastase (cluster #2 Of 3), Eukaryotic Eukaryotes 230 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 230 0.26 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 230 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Collagen degradation
Degradation of the extracellular matrix

Rings

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