UCSF

ZINC04425504

Substance Information

In ZINC since Heavy atoms Benign functionality
November 28th, 2005 20 No

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) 2.41 5.18 -10.47 3 5 0 71 292.36 4
Hi High (pH 8-9.5) 2.45 3.94 -38.16 2 5 -1 71 291.352 4

Vendor Notes

Note Type Comments Provided By
biological_use Antineoplastic agent ZereneX Building Blocks IBScreen Bioactives
mechanism Selective inhibitor of mitotic kinesin Eg5 IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7452 0.36 Binding ≤ 10μM
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6100 0.37 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 1500 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 5470 0.37 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1200 0.41 Functional ≤ 10μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 6100 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Kinesins
MHC class II antigen presentation

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