UCSF

ZINC02555126

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 18 Yes

CAS Number: 78957-85-4

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) 1.60 1.67 -54.1 4 4 1 74 285.776 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 7400 0.40 Binding ≤ 10μM
Z50425-2-O Plasmodium Falciparum (cluster #2 Of 22), Other Other 7943 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 7400 0.40 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.40 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Smooth Muscle Contraction

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

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