UCSF

ZINC29544662

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 19 Yes

Popular Name: 1-[(2R,3R,4R,5S)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 1-[(2R,3R,4R,5S)-4-ethynyl-3,4-d…

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Annotations

Vendors

    None

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) -2.82 -8 -16.79 4 8 0 125 268.225 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80101-2-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 60 0.53 Functional ≤ 10μM
Z80120-2-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 66 0.53 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 24 0.56 Functional ≤ 10μM
Z80268-2-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other Other 80 0.52 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 24 0.56 Functional ≤ 10μM
Z80347-1-O NUGC-3 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other Other 34 0.55 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 120 0.51 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 34 0.55 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 29 0.56 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 36 0.55 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 190 0.50 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 18 0.57 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 43 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 29 0.56 Functional ≤ 10μM
Z80686 Z80686 AZ-521 Cell Line 36 0.55 Functional ≤ 10μM
Z80101 Z80101 COLO 320DM (Colon Adenocarcinoma Cells) 60 0.53 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 66 0.53 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 43 0.54 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 24 0.56 Functional ≤ 10μM
Z81121 Z81121 KKLS Cell Line 190 0.50 Functional ≤ 10μM
Z80268 Z80268 MKN-28 (Gastric Epithelial Carcinoma Cells) 80 0.52 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 24 0.56 Functional ≤ 10μM
Z80347 Z80347 NUGC-3 (Gastric Carcinoma Cells) 34 0.55 Functional ≤ 10μM
Z81330 Z81330 SNU- 18 0.57 Functional ≤ 10μM
Z80525 Z80525 SW48 120 0.51 Functional ≤ 10μM
Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 34 0.55 Functional ≤ 10μM

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