UCSF

ZINC01583409

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 23 No

CAS Numbers: 26049-94-5 , 26049-94-5; 26049-98-9 , [26049-94-5]

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) 4.91 9.5 -13.52 1 4 0 55 331.799 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CMA1_HUMAN P23946 Chymase, Human 400 0.39 Binding ≤ 1μM
CMA1_HUMAN P23946 Chymase, Human 400 0.39 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Metabolism of Angiotensinogen to Angiotensins
Signaling by SCF-KIT

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