UCSF

ZINC13470841

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 35 Yes

Popular Name: 9-cyclohexyl-N,N'-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine 9-cyclohexyl-N,N'-bis[(4-methoxy…

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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) 6.09 14.66 -11.18 2 8 0 86 472.593 9 ↓
Lo Low (pH 4.5-6) 6.09 14.94 -35.48 3 8 1 87 473.601 9 ↓
Lo Low (pH 4.5-6) 6.09 15.04 -31.63 3 8 1 87 473.601 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.23 Functional ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.23 Functional ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 2000 0.23 Functional ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 2000 0.23 Functional ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 2000 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Formation of tubulin folding intermediates by CCT/TriC
Gap junction assembly
Kinesins
MHC class II antigen presentation
Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane
Mitotic Prometaphase
Post-chaperonin tubulin folding pathway
Prefoldin mediated transfer of substrate to CCT/TriC
Recruitment of NuMA to mitotic centrosomes
Recycling pathway of L1
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.