UCSF

ZINC26741213

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2009 19 Yes

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

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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) -2.82 -7.34 -20.88 4 8 0 125 268.225 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80018-1-O A-375 (Malignant Melanoma Cells) (cluster #1 Of 4), Other Other 21 0.57 Functional ≤ 10μM
Z80101-2-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 60 0.53 Functional ≤ 10μM
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
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 160 0.50 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 130 0.51 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 200 0.49 Functional ≤ 10μM
Z80268-2-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other Other 65 0.53 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
Z80302-1-O NAKAJIMA (cluster #1 Of 1), Other Other 780 0.45 Functional ≤ 10μM
Z80323-1-O NCI-H417 (cluster #1 Of 1), Other Other 110 0.51 Functional ≤ 10μM
Z80329-1-O NCI-H84 (cluster #1 Of 1), Other Other 230 0.49 Functional ≤ 10μM
Z80347-1-O NUGC-3 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other Other 34 0.55 Functional ≤ 10μM
Z80348-1-O NUGC-4 (cluster #1 Of 1), Other Other 220 0.49 Functional ≤ 10μM
Z80381-1-O PANC-1 (Pancreatic Carcinoma Cells) (cluster #1 Of 1), Other Other 54 0.54 Functional ≤ 10μM
Z80404-1-O QG-90 (cluster #1 Of 1), Other Other 1000 0.44 Functional ≤ 10μM
Z80405-1-O QG-95 (cluster #1 Of 1), Other Other 280 0.48 Functional ≤ 10μM
Z80406-1-O QG-96 (cluster #1 Of 1), Other Other 380 0.47 Functional ≤ 10μM
Z80450-1-O Sarcoma-180 (cluster #1 Of 1), Other Other 13 0.58 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 86 0.52 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 120 0.51 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 340 0.48 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 34 0.55 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 210 0.49 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
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 290 0.48 Functional ≤ 10μM
Z80855-1-O FLS Cell Line (cluster #1 Of 1), Other Other 230 0.49 Functional ≤ 10μM
Z80980-2-O HOS (Osteosarcoma Cells) (cluster #2 Of 2), Other Other 1800 0.42 Functional ≤ 10μM
Z81046-1-O ST-KM-1 (cluster #1 Of 1), Other Other 86 0.52 Functional ≤ 10μM
Z81080-1-O KATO-III Cell Line (cluster #1 Of 1), Other Other 31 0.55 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 29 0.56 Functional ≤ 10μM
Z81120-1-O KK-47 Cell Line (cluster #1 Of 1), Other Other 89 0.52 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 190 0.50 Functional ≤ 10μM
Z81188-1-O Lu-65 Cell Line (cluster #1 Of 1), Other Other 89 0.52 Functional ≤ 10μM
Z81192-1-O PC-8 (cluster #1 Of 1), Other Other 330 0.48 Functional ≤ 10μM
Z81193-1-O PC-9 (cluster #1 Of 1), Other Other 190 0.50 Functional ≤ 10μM
Z81204-1-O QG-56 (cluster #1 Of 1), Other Other 280 0.48 Functional ≤ 10μM
Z81329-1-O STSA-1 Cell Line (cluster #1 Of 1), Other Other 1900 0.42 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
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 75 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80018 Z80018 A-375 (Malignant Melanoma Cells) 21 0.57 Functional ≤ 10μM
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 290 0.48 Functional ≤ 10μM
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
Z80855 Z80855 FLS Cell Line 230 0.49 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 43 0.54 Functional ≤ 10μM
Z80980 Z80980 HOS (Osteosarcoma Cells) 1800 0.42 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 24 0.56 Functional ≤ 10μM
Z81080 Z81080 KATO-III Cell Line 31 0.55 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 29 0.56 Functional ≤ 10μM
Z81120 Z81120 KK-47 Cell Line 89 0.52 Functional ≤ 10μM
Z81121 Z81121 KKLS Cell Line 190 0.50 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 130 0.51 Functional ≤ 10μM
Z81188 Z81188 Lu-65 Cell Line 89 0.52 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 200 0.49 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
Z80302 Z80302 NAKAJIMA 780 0.45 Functional ≤ 10μM
Z80323 Z80323 NCI-H417 110 0.51 Functional ≤ 10μM
Z80329 Z80329 NCI-H84 230 0.49 Functional ≤ 10μM
Z80347 Z80347 NUGC-3 (Gastric Carcinoma Cells) 34 0.55 Functional ≤ 10μM
Z80348 Z80348 NUGC-4 220 0.49 Functional ≤ 10μM
Z80381 Z80381 PANC-1 (Pancreatic Carcinoma Cells) 54 0.54 Functional ≤ 10μM
Z81192 Z81192 PC-8 330 0.48 Functional ≤ 10μM
Z81193 Z81193 PC-9 190 0.50 Functional ≤ 10μM
Z81204 Z81204 QG-56 150 0.50 Functional ≤ 10μM
Z80404 Z80404 QG-90 1000 0.44 Functional ≤ 10μM
Z80405 Z80405 QG-95 280 0.48 Functional ≤ 10μM
Z80406 Z80406 QG-96 380 0.47 Functional ≤ 10μM
Z80450 Z80450 Sarcoma-180 13 0.58 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 86 0.52 Functional ≤ 10μM
Z81330 Z81330 SNU- 18 0.57 Functional ≤ 10μM
Z81046 Z81046 ST-KM-1 86 0.52 Functional ≤ 10μM
Z81329 Z81329 STSA-1 Cell Line 1900 0.42 Functional ≤ 10μM
Z80525 Z80525 SW48 120 0.51 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 340 0.48 Functional ≤ 10μM
Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 34 0.55 Functional ≤ 10μM

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