UCSF

ZINC00388510

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 13 Yes

Popular Name: 3,4-Dichloroisocoumarin 3,4-Dichloroisocoumarin

Find On: PubMed — Wikipedia — Google

CAS Number: 51050-59-0

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) 3.23 6.78 -5.84 0 2 0 30 215.035 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.97e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL2A-1-E Elastase 2A (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.66 Binding ≤ 10μM
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.59 Binding ≤ 10μM
PPGB-2-E Lysosomal Protective Protein (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL2A_PIG P08419 Elastase 2A, Pig 800 0.66 Binding ≤ 1μM
CEL2A_RAT P00774 Elastase 2A, Rat 700 0.66 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 100 0.75 Binding ≤ 1μM
PPGB_HUMAN P10619 Lysosomal Protective Protein, Human 600 0.67 Binding ≤ 1μM
CEL2A_PIG P08419 Elastase 2A, Pig 800 0.66 Binding ≤ 10μM
CEL2A_RAT P00774 Elastase 2A, Rat 700 0.66 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 100 0.75 Binding ≤ 10μM
PPGB_HUMAN P10619 Lysosomal Protective Protein, Human 600 0.67 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Collagen degradation
Degradation of the extracellular matrix
Glycosphingolipid metabolism
MHC class II antigen presentation
Sialic acid metabolism

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

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