UCSF

ZINC00037188

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 15 Yes

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) 3.04 1.5 -6 0 3 0 34 265.11 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-3-E Neutrophil Elastase (cluster #3 Of 3), Eukaryotic Eukaryotes 45 0.69 Binding ≤ 10μM
KLKB1-1-E Plasma Kallikrein (cluster #1 Of 3), Eukaryotic Eukaryotes 6200 0.49 Binding ≤ 10μM
THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 4700 0.50 Binding ≤ 10μM
UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 1700 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 45 0.69 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 45 0.69 Binding ≤ 10μM
KLKB1_HUMAN P03952 Plasma Kallikrein, Human 6200 0.49 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 4700 0.50 Binding ≤ 10μM
UROK_HUMAN P00749 Urokinase-type Plasminogen Activator, Human 1700 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cell surface interactions at the vascular wall
Collagen degradation
Common Pathway
Degradation of the extracellular matrix
Dissolution of Fibrin Clot
G alpha (q) signalling events
Gamma-carboxylation of protein precursors
Intrinsic Pathway
Peptide ligand-binding receptors
Platelet Aggregation (Plug Formation)
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Thrombin signalling through proteinase activated receptors (PARs)
Transport of gamma-carboxylated protein precursors from the endoplasmic reticulu

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

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