UCSF

ZINC28562954

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 31 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) 4.94 10.32 -13.86 3 9 0 106 418.457 8
Lo Low (pH 4.5-6) 4.94 10.5 -30.22 4 9 1 107 419.465 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.32 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.32 Binding ≤ 10μM
Z80852-3-O A-431 (Epidermoid Carcinoma Cells) (cluster #3 Of 3), Other Other 90 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 100 0.32 Binding ≤ 1μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 100 0.32 Binding ≤ 1μM
TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 100 0.32 Binding ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 100 0.32 Binding ≤ 10μM
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 90 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Formation of tubulin folding intermediates by CCT/TriC
Gap junction assembly
Kinesins
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MHC class II antigen presentation
Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane
Mitotic Prometaphase
Platelet degranulation
Post-chaperonin tubulin folding pathway
Prefoldin mediated transfer of substrate to CCT/TriC
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Recycling pathway of L1
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids
Translocation of GLUT4 to the plasma membrane

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

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