UCSF

ZINC00009252

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2006 20 Yes

Popular Name: cis-Trismethoxy Resveratrol cis-Trismethoxy Resveratrol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 22255-22-7 , 94608-23-8

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) 4.59 2.19 -7.53 0 3 0 27 270.328 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AHR-1-E Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.50 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 132 0.48 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.40 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.40 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.40 Functional ≤ 10μM
TBB3-3-E Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
TBB4A-3-E Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
TBB4B-3-E Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
TBB8-3-E Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 3800 0.38 Functional ≤ 10μM
Z80054-4-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 80 0.50 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 240 0.46 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 54 0.51 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 120 0.48 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 218 0.47 Functional ≤ 10μM
Z80526-2-O SW480 (Colon Adenocarcinoma Cells) (cluster #2 Of 6), Other Other 300 0.46 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 220 0.47 Functional ≤ 10μM
Z81001-1-O TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 324 0.45 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 253 0.46 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 280 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AHR_RABIT O02747 Aryl Hydrocarbon Receptor, Rabit 75 0.50 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 132 0.48 Binding ≤ 1μM
AHR_RABIT O02747 Aryl Hydrocarbon Receptor, Rabit 75 0.50 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 132 0.48 Binding ≤ 10μM
Z50591 Z50591 Bos Taurus 3800 0.38 Functional ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 80 0.50 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 220 0.47 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 150 0.48 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 40 0.52 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 223 0.47 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 120 0.48 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 218 0.47 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 253 0.46 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 300 0.46 Functional ≤ 10μM
Z81001 Z81001 TSGH 9201 (Gastric Carcinoma Cells) 324 0.45 Functional ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1800 0.40 Functional ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1800 0.40 Functional ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1800 0.40 Functional ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 3500 0.38 Functional ≤ 10μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 3500 0.38 Functional ≤ 10μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 3500 0.38 Functional ≤ 10μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 3500 0.38 Functional ≤ 10μM
TBB5_HUMAN P07437 Tubulin Beta-5 Chain, Human 3500 0.38 Functional ≤ 10μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 3500 0.38 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
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4
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% )