UCSF

ZINC03993835

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 26 Yes

Popular Name: Acetamide, N-(3-hydroxy-9,10,11-trimethoxy-5H-dibenzo(a,c)cyclohepten-5-yl)-, (S)-; Colchinol, N-acetyl-; LS-54697; N-Acetyl colchinol; N-Acetylcolchicinol; N-Acetylcolchinol; N-Azetyl-colchinol [German]; NSC 51045; RSO 23274; SKF 2861 Acetamide, N-(3-hydroxy-9,10,11-…

Find On: PubMed — Wikipedia — Google

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) 1.70 4.82 -16.6 2 6 0 77 357.406 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 250 0.36 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 100 0.38 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 75 0.38 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 140 0.37 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 700 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 250 0.36 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 100 0.38 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 75 0.38 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 700 0.33 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 140 0.37 Functional ≤ 10μM

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