UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)propyl)-4-bromo-N-(3-(dimethylamino)propyl)benzamide N-(1-(3-benzyl-7-chloro-4-oxo-3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.27 Binding ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3330 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7020 0.19 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 940 0.22 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 2100 0.21 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 3000 0.20 Functional ≤ 10μM

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) 5.94 2.26 -55.93 1 6 1 59 596.977 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)propyl)-4-bromo-N-(3-(dimethylamino)propyl)benzamide N-(1-(3-benzyl-7-chloro-4-oxo-3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.29 Binding ≤ 10μM
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.27 Binding ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3330 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7020 0.19 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 940 0.22 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 2100 0.21 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 3000 0.20 Functional ≤ 10μM

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) 5.94 17.46 -55.26 1 6 1 60 596.977 10 ↓

Analogs

3917708
3917708

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Popular Name: Doxorubicin Doxorubicin

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.27 Binding ≤ 10μM
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.22 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 2600 0.20 Binding ≤ 10μM
Z103196-1-O 22RV1 (cluster #1 Of 2), Other Other 1300 0.21 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 130 0.25 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 370 0.23 Functional ≤ 10μM
Z103219-1-O Ca9-22 (cluster #1 Of 1), Other Other 1300 0.21 Functional ≤ 10μM
Z50347-3-O Saccharomyces Cerevisiae (cluster #3 Of 3), Other Other 10000 0.18 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 100 0.25 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 300 0.23 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
Z80017-1-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.30 Functional ≤ 10μM
Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 70 0.26 Functional ≤ 10μM
Z80021-3-O A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other Other 53 0.26 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 700 0.22 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 310 0.23 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 8 0.29 Functional ≤ 10μM
Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1000 0.22 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 6700 0.19 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 50 0.26 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 6000 0.19 Functional ≤ 10μM
Z80092-1-O CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other Other 400 0.23 Functional ≤ 10μM
Z80105-2-O COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 319 0.23 Functional ≤ 10μM
Z80114-1-O Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other Other 300 0.23 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2540 0.20 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 6240 0.19 Functional ≤ 10μM
Z80126-2-O DuPro (cluster #2 Of 2), Other Other 1800 0.21 Functional ≤ 10μM
Z80138-1-O G-361 (Melanoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 870 0.22 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 920 0.22 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 940 0.22 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 4700 0.19 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 9320 0.18 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 92 0.25 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 950 0.22 Functional ≤ 10μM
Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 90 0.25 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 430 0.23 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 21 0.28 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 900 0.22 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 200 0.24 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 9700 0.18 Functional ≤ 10μM
Z80214-2-O M14 (Melanoma Cells) (cluster #2 Of 3), Other Other 820 0.22 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 80 0.25 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 920 0.22 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 33 0.27 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 120 0.25 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.29 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 704 0.22 Functional ≤ 10μM
Z80267-1-O MKN-1 (cluster #1 Of 1), Other Other 640 0.22 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 3130 0.20 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 50 0.26 Functional ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 100 0.25 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 50 0.26 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 620 0.22 Functional ≤ 10μM
Z80330-1-O NCI-N87 (cluster #1 Of 1), Other Other 420 0.23 Functional ≤ 10μM
Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 35 0.27 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 17 0.28 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 830 0.22 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
Z80367-1-O P388/S (cluster #1 Of 1), Other Other 13 0.28 Functional ≤ 10μM
Z80389-1-O PC-14 (cluster #1 Of 1), Other Other 290 0.23 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 680 0.22 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 912 0.22 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 560 0.22 Functional ≤ 10μM
Z80441-1-O RXF 944 (cluster #1 Of 1), Other Other 60 0.26 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 600 0.22 Functional ≤ 10μM
Z80468-1-O SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 35 0.27 Functional ≤ 10μM
Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 500 0.23 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
Z80477-1-O SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other Other 100 0.25 Functional ≤ 10μM
Z80479-1-O SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other Other 1730 0.21 Functional ≤ 10μM
Z80481-1-O SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other Other 3092 0.20 Functional ≤ 10μM
Z80482-3-O SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other Other 97 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 600 0.22 Functional ≤ 10μM
Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 30 0.27 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 120 0.25 Functional ≤ 10μM
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 1100 0.21 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 800 0.22 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 6540 0.19 Functional ≤ 10μM
Z80503-1-O SNU1 (cluster #1 Of 2), Other Other 4000 0.19 Functional ≤ 10μM
Z80509-1-O SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 690 0.22 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 60 0.26 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 640 0.22 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
Z80560-1-O U-251 (Glioma Cells) (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 60 0.26 Functional ≤ 10μM
Z80574-2-O UMUC3 (cluster #2 Of 2), Other Other 9 0.29 Functional ≤ 10μM
Z80581-1-O VA13 (cluster #1 Of 1), Other Other 400 0.23 Functional ≤ 10μM
Z80581-1-O VA13 (cluster #1 Of 1), Other Other 699 0.22 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 5000 0.19 Functional ≤ 10μM
Z80595-1-O WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other Other 200 0.24 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 44 0.26 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 9 0.29 Functional ≤ 10μM
Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 3100 0.20 Functional ≤ 10μM
Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2000 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 540 0.22 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 970 0.22 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 1000 0.22 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 72 0.26 Functional ≤ 10μM
Z80726-1-O TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 76 0.26 Functional ≤ 10μM
Z80730-1-O C2D Cell Line (cluster #1 Of 1), Other Other 47 0.26 Functional ≤ 10μM
Z80731-1-O C2G Cell Line (cluster #1 Of 1), Other Other 29 0.27 Functional ≤ 10μM
Z80732-1-O TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
Z80735-1-O C38 (Colon Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 6 0.30 Functional ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 520 0.23 Functional ≤ 10μM
Z80801-2-O CRL-7065 Cell Line (cluster #2 Of 2), Other Other 500 0.23 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 368 0.23 Functional ≤ 10μM
Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 20 0.28 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 60 0.26 Functional ≤ 10μM
Z80887-1-O H2981 Cell Line (cluster #1 Of 1), Other Other 700 0.22 Functional ≤ 10μM
Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 27 0.27 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 6810 0.19 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 900 0.22 Functional ≤ 10μM
Z80943-1-O HEL 299 (cluster #1 Of 1), Other Other 1700 0.21 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 59 0.26 Functional ≤ 10μM
Z81005-1-O HTB-54 Cell Line (cluster #1 Of 1), Other Other 1100 0.21 Functional ≤ 10μM
Z81006-1-O Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 620 0.22 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 954 0.22 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 1290 0.21 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 660 0.22 Functional ≤ 10μM
Z81025-1-O Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
Z81026-1-O Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other Other 70 0.26 Functional ≤ 10μM
Z81028-1-O Human Melanoma Cell Line (cluster #1 Of 1), Other Other 280 0.24 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 10 0.29 Functional ≤ 10μM
Z81043-1-O N592 (cluster #1 Of 2), Other Other 40 0.27 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 40 0.27 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 90 0.25 Functional ≤ 10μM
Z81101-1-O KBM-3 Cell Line (cluster #1 Of 1), Other Other 26 0.27 Functional ≤ 10μM
Z81102-1-O KBM-3/DOX Cell Line (cluster #1 Of 1), Other Other 490 0.23 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 600 0.22 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 7010 0.19 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 315 0.23 Functional ≤ 10μM
Z81134-1-O L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 300 0.23 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 22 0.27 Functional ≤ 10μM
Z81167-1-O LLTC Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 78 0.26 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 42 0.26 Functional ≤ 10μM
Z81201-1-O HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 4 0.30 Functional ≤ 10μM
Z81211-1-O LXFL529 Cell Line (cluster #1 Of 1), Other Other 40 0.27 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 79 0.25 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 960 0.22 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 710 0.22 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 730 0.22 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.26 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 840 0.22 Functional ≤ 10μM
Z81257-1-O MEL-AC Cell Line (cluster #1 Of 1), Other Other 1200 0.21 Functional ≤ 10μM
Z81261-1-O UACC-375 (cluster #1 Of 1), Other Other 112 0.25 Functional ≤ 10μM
Z81277-2-O NCI-N417 (cluster #2 Of 2), Other Other 230 0.24 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 8 0.29 Functional ≤ 10μM
Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 1 0.32 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 80 0.25 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 820 0.22 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 2320 0.20 Functional ≤ 10μM
Z81341-1-O Tumor Cell Lines (cluster #1 Of 1), Other Other 74 0.26 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 500 0.23 ADME/T ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 100 0.25 ADME/T ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 3700 0.19 ADME/T ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 1), Other Other 100 0.25 ADME/T ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 600 0.22 ADME/T ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other Other 60 0.26 ADME/T ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 480 0.23 ADME/T ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 20 0.28 ADME/T ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other Other 60 0.26 ADME/T ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 29 0.27 ADME/T ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 33 0.27 ADME/T ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 70 0.26 ADME/T ≤ 10μM
Z80253-2-O MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other Other 3400 0.20 ADME/T ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 300 0.23 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.20 ADME/T ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other Other 8 0.29 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7400 0.18 ADME/T ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 900 0.22 ADME/T ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other Other 2700 0.20 ADME/T ≤ 10μM
Z80936-4-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other Other 64 0.26 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 420 0.23 ADME/T ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 ADME/T ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other Other 7 0.29 ADME/T ≤ 10μM
Z81057-5-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other Other 30 0.27 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 400 0.23 ADME/T ≤ 10μM
Z81331-2-O SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 178 0.24 ADME/T ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 900 0.22 Binding ≤ 10μM

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) 0.57 -0.88 -58.15 8 12 1 208 544.533 5 ↓

Analogs

3830631
3830631

Draw Identity 99% 90% 80% 70%

Popular Name: DOXORUBICIN DOXORUBICIN

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.27 Binding ≤ 10μM
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.22 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 2600 0.20 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 130 0.25 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 370 0.23 Functional ≤ 10μM
Z103219-1-O Ca9-22 (cluster #1 Of 1), Other Other 1300 0.21 Functional ≤ 10μM
Z50347-3-O Saccharomyces Cerevisiae (cluster #3 Of 3), Other Other 10000 0.18 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 100 0.25 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 300 0.23 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
Z80017-1-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.30 Functional ≤ 10μM
Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 70 0.26 Functional ≤ 10μM
Z80021-3-O A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other Other 53 0.26 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 700 0.22 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 310 0.23 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 8 0.29 Functional ≤ 10μM
Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1000 0.22 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 6700 0.19 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 50 0.26 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 6000 0.19 Functional ≤ 10μM
Z80092-1-O CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other Other 400 0.23 Functional ≤ 10μM
Z80105-2-O COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 319 0.23 Functional ≤ 10μM
Z80114-1-O Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other Other 300 0.23 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 6240 0.19 Functional ≤ 10μM
Z80126-2-O DuPro (cluster #2 Of 2), Other Other 1800 0.21 Functional ≤ 10μM
Z80138-1-O G-361 (Melanoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 870 0.22 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 920 0.22 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 9320 0.18 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 92 0.25 Functional ≤ 10μM
Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 90 0.25 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 21 0.28 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 900 0.22 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 9700 0.18 Functional ≤ 10μM
Z80214-2-O M14 (Melanoma Cells) (cluster #2 Of 3), Other Other 820 0.22 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 920 0.22 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 33 0.27 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 120 0.25 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.29 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 704 0.22 Functional ≤ 10μM
Z80267-1-O MKN-1 (cluster #1 Of 1), Other Other 640 0.22 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 3130 0.20 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 50 0.26 Functional ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 100 0.25 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 50 0.26 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 620 0.22 Functional ≤ 10μM
Z80330-1-O NCI-N87 (cluster #1 Of 1), Other Other 420 0.23 Functional ≤ 10μM
Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 35 0.27 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 830 0.22 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
Z80367-1-O P388/S (cluster #1 Of 1), Other Other 13 0.28 Functional ≤ 10μM
Z80389-1-O PC-14 (cluster #1 Of 1), Other Other 290 0.23 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 912 0.22 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 560 0.22 Functional ≤ 10μM
Z80441-1-O RXF 944 (cluster #1 Of 1), Other Other 60 0.26 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 600 0.22 Functional ≤ 10μM
Z80468-1-O SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 35 0.27 Functional ≤ 10μM
Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 500 0.23 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
Z80477-1-O SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other Other 100 0.25 Functional ≤ 10μM
Z80479-1-O SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other Other 1730 0.21 Functional ≤ 10μM
Z80481-1-O SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other Other 3092 0.20 Functional ≤ 10μM
Z80482-3-O SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other Other 97 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 600 0.22 Functional ≤ 10μM
Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 30 0.27 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 120 0.25 Functional ≤ 10μM
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 1100 0.21 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 800 0.22 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 6540 0.19 Functional ≤ 10μM
Z80503-1-O SNU1 (cluster #1 Of 2), Other Other 4000 0.19 Functional ≤ 10μM
Z80509-1-O SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 690 0.22 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 60 0.26 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 640 0.22 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
Z80560-1-O U-251 (Glioma Cells) (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 60 0.26 Functional ≤ 10μM
Z80574-2-O UMUC3 (cluster #2 Of 2), Other Other 9 0.29 Functional ≤ 10μM
Z80581-1-O VA13 (cluster #1 Of 1), Other Other 699 0.22 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 5000 0.19 Functional ≤ 10μM
Z80595-1-O WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other Other 200 0.24 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 44 0.26 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 9 0.29 Functional ≤ 10μM
Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2000 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 970 0.22 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 1000 0.22 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 72 0.26 Functional ≤ 10μM
Z80726-1-O TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 76 0.26 Functional ≤ 10μM
Z80730-1-O C2D Cell Line (cluster #1 Of 1), Other Other 47 0.26 Functional ≤ 10μM
Z80731-1-O C2G Cell Line (cluster #1 Of 1), Other Other 29 0.27 Functional ≤ 10μM
Z80732-1-O TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
Z80735-1-O C38 (Colon Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 6 0.30 Functional ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 520 0.23 Functional ≤ 10μM
Z80801-2-O CRL-7065 Cell Line (cluster #2 Of 2), Other Other 500 0.23 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 368 0.23 Functional ≤ 10μM
Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 20 0.28 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 60 0.26 Functional ≤ 10μM
Z80887-1-O H2981 Cell Line (cluster #1 Of 1), Other Other 700 0.22 Functional ≤ 10μM
Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 27 0.27 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 900 0.22 Functional ≤ 10μM
Z80943-1-O HEL 299 (cluster #1 Of 1), Other Other 1700 0.21 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 59 0.26 Functional ≤ 10μM
Z81005-1-O HTB-54 Cell Line (cluster #1 Of 1), Other Other 1100 0.21 Functional ≤ 10μM
Z81006-1-O Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 620 0.22 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 954 0.22 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 660 0.22 Functional ≤ 10μM
Z81025-1-O Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
Z81026-1-O Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other Other 70 0.26 Functional ≤ 10μM
Z81028-1-O Human Melanoma Cell Line (cluster #1 Of 1), Other Other 280 0.24 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 10 0.29 Functional ≤ 10μM
Z81043-1-O N592 (cluster #1 Of 2), Other Other 40 0.27 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 40 0.27 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 90 0.25 Functional ≤ 10μM
Z81101-1-O KBM-3 Cell Line (cluster #1 Of 1), Other Other 26 0.27 Functional ≤ 10μM
Z81102-1-O KBM-3/DOX Cell Line (cluster #1 Of 1), Other Other 490 0.23 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 7010 0.19 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 315 0.23 Functional ≤ 10μM
Z81134-1-O L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 300 0.23 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 22 0.27 Functional ≤ 10μM
Z81167-1-O LLTC Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 78 0.26 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 42 0.26 Functional ≤ 10μM
Z81201-1-O HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 4 0.30 Functional ≤ 10μM
Z81211-1-O LXFL529 Cell Line (cluster #1 Of 1), Other Other 40 0.27 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 79 0.25 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 960 0.22 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 730 0.22 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.26 Functional ≤ 10μM
Z81257-1-O MEL-AC Cell Line (cluster #1 Of 1), Other Other 1200 0.21 Functional ≤ 10μM
Z81261-1-O UACC-375 (cluster #1 Of 1), Other Other 112 0.25 Functional ≤ 10μM
Z81277-2-O NCI-N417 (cluster #2 Of 2), Other Other 230 0.24 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 8 0.29 Functional ≤ 10μM
Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 1 0.32 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 80 0.25 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 820 0.22 Functional ≤ 10μM
Z81341-1-O Tumor Cell Lines (cluster #1 Of 1), Other Other 74 0.26 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 500 0.23 ADME/T ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 100 0.25 ADME/T ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 3700 0.19 ADME/T ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 1), Other Other 100 0.25 ADME/T ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 600 0.22 ADME/T ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other Other 60 0.26 ADME/T ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 480 0.23 ADME/T ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 20 0.28 ADME/T ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other Other 60 0.26 ADME/T ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 29 0.27 ADME/T ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 33 0.27 ADME/T ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 70 0.26 ADME/T ≤ 10μM
Z80253-2-O MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other Other 3400 0.20 ADME/T ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 300 0.23 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.20 ADME/T ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other Other 8 0.29 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7400 0.18 ADME/T ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 900 0.22 ADME/T ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other Other 2700 0.20 ADME/T ≤ 10μM
Z80936-4-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other Other 64 0.26 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 420 0.23 ADME/T ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 ADME/T ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other Other 7 0.29 ADME/T ≤ 10μM
Z81057-5-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other Other 30 0.27 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 400 0.23 ADME/T ≤ 10μM
Z81331-2-O SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 178 0.24 ADME/T ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 900 0.22 Binding ≤ 10μM

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) 0.57 -0.9 -63.19 8 12 1 208 544.533 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TANSHINONE IIA TANSHINONE IIA

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 6800 0.33 Functional ≤ 10μM

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) 4.16 9.93 -9.85 0 3 0 47 294.35 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[4-(1-adamantyl)phenoxy]acetyl]aminobenzoic 3-[2-[4-(1-adamantyl)phenoxy]ace…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIF1A-1-E Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 2500 0.26 Functional ≤ 10μM

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) 5.59 11.91 -70.11 1 5 -1 78 404.486 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-iodophenoxy)acetyl]aminobenzoic 3-[2-(4-iodophenoxy)acetyl]amino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3500 0.36 Functional ≤ 10μM

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) 3.77 -0.81 -69.31 1 5 -1 78 396.16 5 ↓

Analogs

6220747
6220747

Draw Identity 99% 90% 80% 70%

Popular Name: benzoic acid, 3-[[(4-chlorophenoxy)acetyl]amino]- benzoic acid, 3-[[(4-chloropheno…

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And 4 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 10000 0.33 Functional ≤ 10μM

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) 3.36 -0.13 -69.58 1 5 -1 78 304.709 5 ↓

Analogs

6220745
6220745

Draw Identity 99% 90% 80% 70%

Popular Name: benzoic acid, 3-[[(4-bromophenoxy)acetyl]amino]- benzoic acid, 3-[[(4-bromophenox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1600 0.39 Functional ≤ 10μM

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) 3.49 -0.74 -69.52 1 5 -1 78 349.16 5 ↓

Analogs

3818792
3818792

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K30064865-001-01-7 BRD-K30064865-001-01-7

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 9500 0.29 Functional ≤ 10μM

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) 4.39 1.18 -70.35 1 5 -1 78 326.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YC-1 YC-1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIF1A-1-E Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 9210 0.31 Binding ≤ 10μM
GCYA1-1-E Guanylate Cyclase Soluble Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4110 0.33 Functional ≤ 10μM
GCYB1-1-E Guanylate Cyclase Soluble Beta-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4110 0.33 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 10000 0.30 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 300 0.40 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.35 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 1900 0.35 Functional ≤ 10μM

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) 3.68 7.48 -12.63 1 4 0 51 304.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-Naphthoquinone, 2-chloro-3-methoxy-; 2-Chloro-3-methoxy-1,4-naphthoquinone; BRN 2262276; LS-95630; NSC 4260 1,4-Naphthoquinone, 2-chloro-3-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 9100 0.47 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 1800 0.54 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 3500 0.51 ADME/T ≤ 10μM

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) 2.26 5.76 -6.73 0 3 0 43 222.627 1 ↓

Analogs

19702864
19702864

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-dimethoxynaphthalene-1,4-dione 2,3-dimethoxynaphthalene-1,4-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.44 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 9100 0.44 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 8900 0.44 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 7200 0.45 ADME/T ≤ 10μM

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) 1.64 5.88 -7.89 0 4 0 53 218.208 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 700 0.27 Functional ≤ 10μM

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) 5.58 -0.19 -18.28 2 6 0 85 435.52 7 ↓

Analogs

3977873
3977873
3977874
3977874
3977875
3977875
4245621
4245621

Draw Identity 99% 90% 80% 70%

Popular Name: Etoposide Etoposide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.20 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.20 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.20 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 200 0.22 Functional ≤ 10μM
Z100752-1-O Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2900 0.18 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 3920 0.18 Functional ≤ 10μM
Z103204-2-O A427 (cluster #2 Of 4), Other Other 130 0.23 Functional ≤ 10μM
Z103413-1-O SW948 (cluster #1 Of 1), Other Other 1300 0.20 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 5012 0.18 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 990 0.20 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 530 0.21 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2150 0.19 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 360 0.21 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 9000 0.17 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 2 0.29 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1200 0.20 Functional ≤ 10μM
Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 100 0.23 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 350 0.22 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 380 0.21 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 5160 0.18 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 970 0.20 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 750 0.20 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 6600 0.17 Functional ≤ 10μM
Z80179-1-O J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other Other 800 0.20 Functional ≤ 10μM
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 522 0.21 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 567 0.21 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 834 0.20 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 2300 0.19 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 878 0.20 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 600 0.21 Functional ≤ 10μM
Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 65 0.24 Functional ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 0 0.00 Functional ≤ 10μM
Z80288-1-O MOVP-3 (cluster #1 Of 1), Other Other 7550 0.17 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 1250 0.20 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 1500 0.19 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.24 Functional ≤ 10μM
Z80390-2-O PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other Other 7800 0.17 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 220 0.22 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 1330 0.20 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 150 0.23 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 300 0.22 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 5720 0.17 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 850 0.20 Functional ≤ 10μM
Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 2500 0.19 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 275 0.22 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 4900 0.18 Functional ≤ 10μM
Z80546-1-O TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other Other 90 0.23 Functional ≤ 10μM
Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 2160 0.19 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.21 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 3480 0.18 Functional ≤ 10μM
Z80601-1-O XRS6 (cluster #1 Of 1), Other Other 140 0.23 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 1320 0.20 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 240 0.22 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 9980 0.17 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 160 0.23 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 3667 0.18 Functional ≤ 10μM
Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 740 0.20 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 591 0.21 Functional ≤ 10μM
Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 820 0.20 Functional ≤ 10μM
Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 1590 0.19 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 1192 0.20 Functional ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 550 0.21 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 9500 0.17 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 4900 0.18 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 90 0.23 Functional ≤ 10μM
Z81043-1-O N592 (cluster #1 Of 2), Other Other 500 0.21 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 3250 0.18 Functional ≤ 10μM
Z81065-1-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 985 0.20 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 160 0.23 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 800 0.20 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 700 0.21 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 410 0.21 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 790 0.20 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 180 0.22 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 577 0.21 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8930 0.17 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 700 0.21 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 240 0.22 Functional ≤ 10μM
Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 80 0.24 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 900 0.20 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other Other 300 0.22 ADME/T ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 3930 0.18 ADME/T ≤ 10μM

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) 0.70 -7.49 -18.52 3 13 0 160 588.562 5 ↓

Analogs

33822027
33822027
33822028
33822028
1087
1087

Draw Identity 99% 90% 80% 70%

Popular Name: Camptothecin Camptothecin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.31 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.27 Binding ≤ 10μM
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR1-1-E Somatostatin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR2-1-E Somatostatin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR3-1-E Somatostatin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR4-1-E Somatostatin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR5-1-E Somatostatin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Functional ≤ 10μM
Z100501-1-O Lu1 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 29 0.41 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 34 0.40 Functional ≤ 10μM
Z100752-1-O Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 304 0.35 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 11 0.43 Functional ≤ 10μM
Z103408-1-O SW626 (cluster #1 Of 2), Other Other 29 0.41 Functional ≤ 10μM
Z103413-1-O SW948 (cluster #1 Of 1), Other Other 160 0.37 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.33 Functional ≤ 10μM
Z80012-1-O A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other Other 29 0.41 Functional ≤ 10μM
Z80012-1-O A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other Other 140 0.37 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 24 0.41 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 20 0.41 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 9550 0.27 Functional ≤ 10μM
Z80056-1-O CAKI-2 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 3960 0.29 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 5300 0.28 Functional ≤ 10μM
Z80068-3-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #3 Of 5), Other Other 3 0.46 Functional ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5 0.45 Functional ≤ 10μM
Z80115-1-O DC3F (cluster #1 Of 1), Other Other 6 0.44 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 102 0.38 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 210 0.36 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 940 0.32 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 1 0.48 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 7 0.44 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 89 0.38 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 80 0.38 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 90 0.38 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 80 0.38 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 20 0.41 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 35 0.40 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 60 0.39 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 3100 0.30 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 7420 0.28 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 17 0.42 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 4 0.45 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 18 0.42 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 9 0.43 Functional ≤ 10μM
Z80372-1-O P388CPT5 (cluster #1 Of 1), Other Other 2800 0.30 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 57 0.39 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 1000 0.32 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 40 0.40 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 20 0.41 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 7860 0.27 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 40 0.40 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 51 0.39 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 53 0.39 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 88 0.38 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 600 0.34 Functional ≤ 10μM
Z80623-1-O Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other Other 40 0.40 Functional ≤ 10μM
Z80647-1-O 833K Cell Line (cluster #1 Of 1), Other Other 10 0.43 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 91 0.38 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 7 0.44 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 207 0.36 Functional ≤ 10μM
Z80751-1-O Caov-3 Cell Line (cluster #1 Of 1), Other Other 30 0.41 Functional ≤ 10μM
Z80751-1-O Caov-3 Cell Line (cluster #1 Of 1), Other Other 32 0.40 Functional ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 45 0.40 Functional ≤ 10μM
Z80799-1-O RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other Other 6 0.44 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 1 0.48 Functional ≤ 10μM
Z80898-1-O NCI-H928 (cluster #1 Of 1), Other Other 8 0.44 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 9 0.43 Functional ≤ 10μM
Z80930-1-O HEC-1B Cell Line (cluster #1 Of 1), Other Other 60 0.39 Functional ≤ 10μM
Z80930-1-O HEC-1B Cell Line (cluster #1 Of 1), Other Other 8640 0.27 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 17 0.42 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 60 0.39 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 330 0.35 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 7 0.44 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 59 0.39 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 6 0.44 Functional ≤ 10μM
Z81080-1-O KATO-III Cell Line (cluster #1 Of 1), Other Other 448 0.34 Functional ≤ 10μM
Z81080-1-O KATO-III Cell Line (cluster #1 Of 1), Other Other 1170 0.32 Functional ≤ 10μM
Z81084-1-O KB VCR R (cluster #1 Of 1), Other Other 9 0.43 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 9 0.43 Functional ≤ 10μM
Z81134-1-O L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 400 0.34 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 33 0.40 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 33 0.40 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 86 0.38 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 48 0.39 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 710 0.33 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 940 0.32 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 970 0.32 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 2 0.47 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 83 0.38 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 890 0.33 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 500 0.34 ADME/T ≤ 10μM

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) 2.03 6.76 -12.81 1 6 0 81 348.358 1 ↓

Analogs

35572125
35572125
35643838
35643838

Draw Identity 99% 90% 80% 70%

Popular Name: Topotecan hydrochloride Topotecan hydrochloride

Find On: PubMed — Wikipedia — Google

Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIF1A-1-E Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.33 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.33 Binding ≤ 10μM
Z100519-1-O KETR3 (Renal Carcinoma Cells) (cluster #1 Of 2), Other Other 5 0.37 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 13 0.36 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 49 0.33 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 300 0.29 Functional ≤ 10μM
Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3800 0.24 Functional ≤ 10μM
Z80105-1-O COR-L23 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 20 0.35 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 1200 0.27 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 63 0.33 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 74 0.32 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 52 0.33 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 880 0.27 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 1700 0.26 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 440 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 601 0.28 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 36 0.34 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5550 0.24 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 38 0.34 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 31 0.34 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 45 0.33 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 45 0.33 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 26 0.34 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 140 0.31 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 48 0.33 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 150 0.31 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 1500 0.26 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.28 Functional ≤ 10μM
Z80596-1-O WISH (Amniotic Epithelial Cells) (cluster #1 Of 1), Other Other 1300 0.27 Functional ≤ 10μM
Z80623-1-O Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other Other 160 0.31 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 87 0.32 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 78 0.32 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 104 0.32 Functional ≤ 10μM
Z80799-1-O RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other Other 21 0.35 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 1100 0.27 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 56 0.33 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 60 0.33 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 7100 0.23 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 8700 0.23 Functional ≤ 10μM
Z81084-1-O KB VCR R (cluster #1 Of 1), Other Other 339 0.29 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 70 0.32 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 9 0.36 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 5 0.37 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 79 0.32 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1600 0.26 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 1000 0.27 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3 0.38 Functional ≤ 10μM
Z81342-1-O Tumour Cell Lines (cluster #1 Of 1), Other Other 40 0.33 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 3100 0.25 ADME/T ≤ 10μM

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) 2.31 6.39 -40.99 3 8 0 108 422.461 3 ↓
Mid Mid (pH 6-8) 2.31 4.23 -51.04 2 8 0 107 421.453 3 ↓
Mid Mid (pH 6-8) 2.31 2.6 -55.53 2 8 0 105 421.453 3 ↓

Parameters Provided:

target.name = Z80026-1-O
target.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z80026-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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