UCSF

ZINC36107898

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 23 No

Popular Name: (8S,9S,13S,14R,17S)-13-methyl-2-[(E)-prop-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]ph (8S,9S,13S,14R,17S)-13-methyl-2-…

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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) 4.75 6.88 -5.1 2 2 0 40 312.453 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.36 Binding ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other Other 590 0.38 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 650 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1100 0.36 Binding ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 590 0.38 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 650 0.38 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

Rings

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