UCSF

ZINC00001457

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 Yes

Popular Name: 2'-Deoxy-5-fluorouridine 2'-Deoxy-5-fluorouridine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1397179-21-3 , 2968-28-7 , 50-91-9

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) -1.72 -5.12 -11.33 3 7 0 105 246.194 2 ↓
Hi High (pH 8-9.5) -1.26 -7.87 -48.56 2 7 -1 108 245.186 2 ↓

Vendor Notes

Note Type Comments Provided By
BP 150° Fluorochem
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem
PUBCHEM_PATENT_ID EP0009882A1; EP0033341A1; EP0045944A1; EP0048022A2; EP0081386A1; EP0129984A1; EP0151189A1; EP0180188A2; EP0180188B1; EP0183843A1; EP0195805A1; EP0202056A1; EP0214299A1; EP0214299B1; EP0226753A2; EP0226753B1; EP0227844A1; EP0227844B1; EP0247381A2; EP024738 IBM Patent Data
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : F-5003; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE CRYSTALLINE POWDER NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: F-5003; SUPPLIER_COMMENTS: WHITE CRYSTALLINE POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.42 Binding ≤ 10μM
Z80064-6-O CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other Other 500 0.52 Functional ≤ 10μM
Z80101-2-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 650 0.51 Functional ≤ 10μM
Z80120-3-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 92 0.58 Functional ≤ 10μM
Z80164-4-O HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other Other 120 0.57 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 45 0.61 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 2 0.72 Functional ≤ 10μM
Z80268-2-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other Other 120 0.57 Functional ≤ 10μM
Z80269-3-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 3500 0.45 Functional ≤ 10μM
Z80347-2-O NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other Other 15 0.64 Functional ≤ 10μM
Z80525-2-O SW48 (cluster #2 Of 2), Other Other 130 0.57 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 120 0.57 Functional ≤ 10μM
Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 1000 0.49 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 50 0.60 Functional ≤ 10μM
Z81048-1-O TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other Other 58 0.60 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 760 0.50 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 7700 0.42 Functional ≤ 10μM
Z81170-4-O LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other Other 69 0.59 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 3 0.70 Functional ≤ 10μM
Z81335-3-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 49 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 20 0.63 Binding ≤ 1μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 20 0.63 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1000 0.49 Functional ≤ 10μM
Z80686 Z80686 AZ-521 Cell Line 50 0.60 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 2 0.72 Functional ≤ 10μM
Z80101 Z80101 COLO 320DM (Colon Adenocarcinoma Cells) 650 0.51 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 92 0.58 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 49 0.60 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 120 0.57 Functional ≤ 10μM
Z81121 Z81121 KKLS Cell Line 760 0.50 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.5 0.77 Functional ≤ 10μM
Z80208 Z80208 L5178Y (Lymphoma Cells) 0.76 0.75 Functional ≤ 10μM
Z81137 Z81137 L929 (Fibroblast Cells) 7700 0.42 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 69.2 0.59 Functional ≤ 10μM
Z80268 Z80268 MKN-28 (Gastric Epithelial Carcinoma Cells) 120 0.57 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 3500 0.45 Functional ≤ 10μM
Z80347 Z80347 NUGC-3 (Gastric Carcinoma Cells) 15 0.64 Functional ≤ 10μM
Z81330 Z81330 SNU- 3.3 0.70 Functional ≤ 10μM
Z80525 Z80525 SW48 130 0.57 Functional ≤ 10μM
Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 120 0.57 Functional ≤ 10μM
Z81048 Z81048 TSU (Prostatic Carcinoma Cells) 58 0.60 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Pyrimidine biosynthesis

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