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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxaline 4-chloro-1-phenyl-[1,2,4]triazol…

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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 10000 0.35 Binding ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 6000 0.37 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) 4.29 0.57 -12.33 0 4 0 43 280.718 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-4-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline 1-(4-chlorophenyl)-4-(trifluorom…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 1200 0.35 ADME/T ≤ 10μM
Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 2500 0.33 ADME/T ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 4700 0.31 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) 5.30 9.83 -12.02 0 4 0 43 348.715 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-fluorophenyl)-4-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline 1-(2-fluorophenyl)-4-(trifluorom…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 9000 0.29 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) 4.73 3.67 -16.47 0 4 0 43 332.26 2 ↓

Analogs

3917708
3917708

Draw Identity 99% 90% 80% 70%

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: Mitomycin C Mitomycin C

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 500 0.37 Functional ≤ 10μM
Z80017-1-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 60 0.42 Functional ≤ 10μM
Z80055-1-O CAKI-1 (Kidney Carcinoma Cells) (cluster #1 Of 2), Other Other 40 0.43 Functional ≤ 10μM
Z80089-1-O CHO-AA8 (cluster #1 Of 2), Other Other 1 0.53 Functional ≤ 10μM
Z80114-1-O Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other Other 450 0.37 Functional ≤ 10μM
Z80115-1-O DC3F (cluster #1 Of 1), Other Other 82 0.41 Functional ≤ 10μM
Z80117-1-O DC3F/AD-II (cluster #1 Of 2), Other Other 110 0.41 Functional ≤ 10μM
Z80125-8-O DU-145 (Prostate Carcinoma) (cluster #8 Of 9), Other Other 170 0.39 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 50 0.43 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 99 0.41 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 470 0.37 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 90 0.41 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 960 0.35 Functional ≤ 10μM
Z80244-3-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other Other 270 0.38 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 51 0.43 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 535 0.37 Functional ≤ 10μM
Z80367-1-O P388/S (cluster #1 Of 1), Other Other 48 0.43 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1500 0.34 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 200 0.39 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 993 0.35 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 200 0.39 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 7 0.48 Functional ≤ 10μM
Z80647-1-O 833K Cell Line (cluster #1 Of 1), Other Other 328 0.38 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4500 0.31 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 400 0.37 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 40 0.43 Functional ≤ 10μM
Z80776-1-O Clone 62 Cell Line (cluster #1 Of 1), Other Other 1500 0.34 Functional ≤ 10μM
Z80888-1-O H2987 Cell Line (cluster #1 Of 1), Other Other 1600 0.34 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 1700 0.34 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.47 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 5400 0.31 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 50 0.43 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 600 0.36 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 810 0.36 Functional ≤ 10μM
Z81264-1-O V79 (Lung Fibroblasts) (cluster #1 Of 2), Other Other 800 0.36 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 70 0.42 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 4030 0.31 ADME/T ≤ 10μM
Z81264-1-O V79 (Lung Fibroblasts) (cluster #1 Of 2), Other Other 400 0.37 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) -1.23 -4.19 -10.5 4 9 0 145 334.332 4 ↓
Mid Mid (pH 6-8) -1.23 -4.19 -11.87 4 9 0 145 334.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-car 8-[2-methoxy-5-(4-methylpiperazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 355 0.27 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 355 0.27 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1904 0.24 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
PLK2-1-E Serine/threonine-protein Kinase PLK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 238 0.28 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.27 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 587 0.26 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 219 0.28 Binding ≤ 10μM
Z104296-1-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other Other 160 0.29 Binding ≤ 10μM
Z104299-1-O Cyclin-dependent Kinase 2/cyclin E1 (cluster #1 Of 1), Other Other 347 0.27 Binding ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 10 0.34 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 78 0.30 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 44 0.31 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 25 0.32 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 5 0.35 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 9 0.34 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 8 0.34 Functional ≤ 10μM
Z80335-1-O NHDF (cluster #1 Of 2), Other Other 73 0.30 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) 1.49 7.93 -49.42 4 10 1 116 449.539 5 ↓

Analogs

9805467
9805467
9805468
9805468

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-[keto-(2-methoxyphenyl)BLAHylidene]methyl]benzoate 4-[(Z)-[keto-(2-methoxyphenyl)BL…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 3350 0.21 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 7940 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) 6.67 1.02 -56.92 0 6 -1 83 493.564 4 ↓

Analogs

9805467
9805467
9805468
9805468

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-[keto-(2-methoxyphenyl)BLAHylidene]methyl]benzoate 4-[(Z)-[keto-(2-methoxyphenyl)BL…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 3350 0.21 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 7940 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) 6.67 0.92 -57.17 0 6 -1 83 493.564 4 ↓

Analogs

39049630
39049630

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-Pyran-2-one, 4-ethynyl-6-methyl- (9CI) 2H-Pyran-2-one, 4-ethynyl-6-meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-5-O K562 (Erythroleukemia Cells) (cluster #5 Of 11), Other Other 2000 0.80 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 3100 0.77 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) 0.62 5.61 -11.27 0 2 0 30 134.134 0 ↓

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 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

Draw Identity 99% 90% 80% 70%

Popular Name: PHA-793887 PHA-793887

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 79 0.38 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 396 0.34 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 303 0.35 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1284 0.32 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 601 0.33 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 163 0.37 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 90 0.38 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) 2.01 7.99 -52.68 3 7 1 83 362.498 4 ↓
Ref Reference (pH 7) 2.19 6.32 -43.89 3 7 1 86 362.498 4 ↓
Hi High (pH 8-9.5) 1.64 5.69 -104.44 8 9 2 142 511.577 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-hydroxy-dioxo-BLAHcarbaldehyde ethyl-hydroxy-dioxo-BLAHcarbalde…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 130 0.34 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 390 0.32 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 3 0.43 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) 2.05 -1.59 -15.91 1 7 0 98 376.368 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-chloro-N-(2-dimethylaminoethyl)acridine-4-carboxamide 1-chloro-N-(2-dimethylaminoethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80017-2-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #2 Of 2), Other Other 2040 0.35 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 370 0.39 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 790 0.37 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 33 0.46 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 3300 0.33 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 1900 0.35 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 2050 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) 3.27 -0.66 -50.22 2 4 1 46 328.823 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(6-(6-methoxypyridin-3-ylamino)-2-morpholinopyrimidin-4-yl)pyrimidin-2-amine 5-(6-(6-methoxypyridin-3-ylamino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 4000 0.27 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 90 0.35 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 92 0.35 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 730 0.31 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) 2.18 6.37 -11.32 3 10 0 124 380.412 5 ↓
Mid Mid (pH 6-8) 2.18 6.63 -36.84 4 10 1 125 381.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-dimethylaminopropyl)-oxo-BLAHcarboxamide N-(3-dimethylaminopropyl)-oxo-BL…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80285-3-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #3 Of 4), Other Other 420 0.33 Functional ≤ 10μM
Z80463-1-O SCOV-3 (cluster #1 Of 1), Other Other 2150 0.29 Functional ≤ 10μM
Z80586-1-O WEHI (Macrophages) (cluster #1 Of 1), Other Other 300 0.34 Functional ≤ 10μM
Z80972-1-O HOP-92 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 360 0.33 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 760 0.32 Functional ≤ 10μM
Z81240-1-O MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 500 0.33 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 1440 0.30 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) 2.99 9.49 -51.2 2 6 1 68 381.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-morpholinoethyl)-oxo-BLAHcarboxamide N-(2-morpholinoethyl)-oxo-BLAHca…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 7080 0.25 Functional ≤ 10μM
Z80285-3-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #3 Of 4), Other Other 3300 0.26 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 7600 0.25 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 4850 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) 2.56 5.88 -21.38 1 7 0 76 408.483 4 ↓

Analogs

16889837
16889837
6920405
6920405

Draw Identity 99% 90% 80% 70%

Popular Name: Raffinose Raffinose

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-2-E Cyclin-dependent Kinase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 150 0.28 Binding ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 60 0.30 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) -4.90 -22.23 -17.5 11 16 0 269 504.438 8 ↓

Analogs

1736679
1736679

Draw Identity 99% 90% 80% 70%

Popular Name: p-CyMene p-CyMene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 8000 0.71 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) 3.90 2.32 -1.68 0 0 0 0 134.222 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Biphenyl Biphenyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 6000 0.61 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) 3.73 7.9 -3.48 0 0 0 0 154.212 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7-hydroxy-6-methoxy-2-methyl-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone (7-hydroxy-6-methoxy-2-methyl-be…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-1-O A375 (cluster #1 Of 3), Other Other 2 0.45 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 19 0.40 Functional ≤ 10μM
Z103208-1-O AU565 (cluster #1 Of 1), Other Other 6 0.43 Functional ≤ 10μM
Z80125-9-O DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 0 0.00 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2 0.45 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 1 0.47 Functional ≤ 10μM
Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 1 0.47 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 0 0.00 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 25 0.39 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 1 0.47 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) 3.04 5.12 -14.92 1 7 0 87 372.373 6 ↓
Hi High (pH 8-9.5) 3.04 6.04 -56.69 0 7 -1 90 371.365 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SB 939 SB 939

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.41 Binding ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
HDAC1-2-E Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 77 0.38 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 27 0.41 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.42 Binding ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 21 0.41 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 247 0.36 Binding ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic Eukaryotes 104 0.38 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 48 0.39 Binding ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 5780 0.28 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2730 0.30 ADME/T ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 100 0.38 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 340 0.35 Functional ≤ 10μM
Z80415-1-O Ramos (Burkitts Lymhoma B-cells) (cluster #1 Of 1), Other Other 140 0.37 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 480 0.34 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 480 0.34 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 9.6 -62.75 3 6 1 72 359.494 10 ↓
Hi High (pH 8-9.5) 3.49 7.49 -18.21 2 6 0 70 358.486 10 ↓
Lo Low (pH 4.5-6) 3.49 9.9 -112.62 4 6 2 73 360.502 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Fluorouracil 5-Fluorouracil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-3-E Thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 7000 0.80 Binding ≤ 10μM
Z103205-4-O A431 (cluster #4 Of 4), Other Other 18 1.20 Functional ≤ 10μM
Z103419-1-O UACC-812 (cluster #1 Of 2), Other Other 3100 0.86 Functional ≤ 10μM
Z50425-14-O Plasmodium Falciparum (cluster #14 Of 22), Other Other 7943 0.79 Functional ≤ 10μM
Z80035-6-O B16 (Melanoma Cells) (cluster #6 Of 7), Other Other 8730 0.79 Functional ≤ 10μM
Z80054-2-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other Other 1500 0.91 Functional ≤ 10μM
Z80064-6-O CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other Other 5000 0.82 Functional ≤ 10μM
Z80088-4-O CHO (Ovarian Cells) (cluster #4 Of 4), Other Other 5000 0.82 Functional ≤ 10μM
Z80101-1-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1100 0.93 Functional ≤ 10μM
Z80120-3-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 6000 0.81 Functional ≤ 10μM
Z80125-6-O DU-145 (Prostate Carcinoma) (cluster #6 Of 9), Other Other 4800 0.83 Functional ≤ 10μM
Z80136-3-O FM3A (Breast Carcinoma Cells) (cluster #3 Of 6), Other Other 180 1.05 Functional ≤ 10μM
Z80156-6-O HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other Other 9500 0.78 Functional ≤ 10μM
Z80164-4-O HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other Other 9450 0.78 Functional ≤ 10μM
Z80166-8-O HT-29 (Colon Adenocarcinoma Cells) (cluster #8 Of 12), Other Other 7300 0.80 Functional ≤ 10μM
Z80186-7-O K562 (Erythroleukemia Cells) (cluster #7 Of 11), Other Other 2400 0.87 Functional ≤ 10μM
Z80192-2-O KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other Other 8320 0.79 Functional ≤ 10μM
Z80193-8-O L1210 (Lymphocytic Leukemia Cells) (cluster #8 Of 12), Other Other 970 0.94 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 9600 0.78 Functional ≤ 10μM
Z80268-1-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 2500 0.87 Functional ≤ 10μM
Z80269-3-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 3000 0.86 Functional ≤ 10μM
Z80347-2-O NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other Other 4400 0.83 Functional ≤ 10μM
Z80362-5-O P388 (Lymphoma Cells) (cluster #5 Of 8), Other Other 609 0.97 Functional ≤ 10μM
Z80390-6-O PC-3 (Prostate Carcinoma Cells) (cluster #6 Of 10), Other Other 16 1.21 Functional ≤ 10μM
Z80485-4-O SK-MEL-28 (Melanoma Cells) (cluster #4 Of 6), Other Other 4500 0.83 Functional ≤ 10μM
Z80490-4-O SK-MES-1 (cluster #4 Of 4), Other Other 310 1.01 Functional ≤ 10μM
Z80525-2-O SW48 (cluster #2 Of 2), Other Other 5700 0.82 Functional ≤ 10μM
Z80526-3-O SW480 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other Other 8100 0.79 Functional ≤ 10μM
Z80532-5-O T-24 (Bladder Carcinoma Cells) (cluster #5 Of 6), Other Other 4100 0.84 Functional ≤ 10μM
Z80583-6-O Vero (Kidney Cells) (cluster #6 Of 7), Other Other 6810 0.80 Functional ≤ 10μM
Z80641-1-O 791T Cell Line (cluster #1 Of 1), Other Other 5500 0.82 Functional ≤ 10μM
Z80653-2-O 9L (Glioma Cells) (cluster #2 Of 2), Other Other 1000 0.93 Functional ≤ 10μM
Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 9200 0.78 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 3900 0.84 Functional ≤ 10μM
Z80712-5-O T47D (Breast Carcinoma Cells) (cluster #5 Of 7), Other Other 600 0.97 Functional ≤ 10μM
Z80724-1-O C170 Cell Line (cluster #1 Of 1), Other Other 2000 0.89 Functional ≤ 10μM
Z80742-2-O C6 (Glioma Cells) (cluster #2 Of 3), Other Other 6100 0.81 Functional ≤ 10μM
Z80874-5-O CEM (T-cell Leukemia) (cluster #5 Of 7), Other Other 9230 0.78 Functional ≤ 10μM
Z80928-7-O HCT-116 (Colon Carcinoma Cells) (cluster #7 Of 9), Other Other 8510 0.79 Functional ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 9200 0.78 Functional ≤ 10μM
Z81024-6-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #6 Of 8), Other Other 8500 0.79 Functional ≤ 10μM
Z81034-5-O A2780 (Ovarian Carcinoma Cells) (cluster #5 Of 10), Other Other 7210 0.80 Functional ≤ 10μM
Z81041-1-O Prostatic Carcinoma Cells (cluster #1 Of 2), Other Other 6400 0.81 Functional ≤ 10μM
Z81043-2-O N592 (cluster #2 Of 2), Other Other 5400 0.82 Functional ≤ 10μM
Z81048-1-O TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other Other 3600 0.85 Functional ≤ 10μM
Z81115-6-O KB (Squamous Cell Carcinoma) (cluster #6 Of 6), Other Other 4460 0.83 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 6200 0.81 Functional ≤ 10μM
Z81170-4-O LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other Other 4900 0.83 Functional ≤ 10μM
Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 9700 0.78 Functional ≤ 10μM
Z81252-9-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other Other 9600 0.78 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 2700 0.87 Functional ≤ 10μM
Z81331-3-O SW-620 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other Other 9000 0.78 Functional ≤ 10μM
Z81335-3-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 9710 0.78 Functional ≤ 10μM
Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 4), Other Other 160 1.06 ADME/T ≤ 10μM
Z80192-2-O KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 7940 0.79 ADME/T ≤ 10μM
Z80193-4-O L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 4), Other Other 560 0.97 ADME/T ≤ 10μM
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 200 1.04 ADME/T ≤ 10μM
Z80901-2-O HaCaT (Keratinocytes) (cluster #2 Of 2), Other Other 400 1.00 ADME/T ≤ 10μM
Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 2), Other Other 2040 0.89 ADME/T ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 3), Other Other 570 0.97 ADME/T ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 6610 0.81 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) -0.59 -1.23 -13.33 2 4 0 66 130.078 0 ↓
Hi High (pH 8-9.5) -0.13 -4 -48.58 1 4 -1 69 129.07 0 ↓
Mid Mid (pH 6-8) -0.13 -3.14 -32.57 1 4 -1 69 129.07 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-propanamide N-(5-cyclopropyl-1H-pyrazol-3-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 37 0.42 Binding ≤ 10μM
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 169 0.38 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 37 0.42 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 169 0.38 Binding ≤ 10μM
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 208 0.37 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 208 0.37 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 208 0.37 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 55 0.41 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 55 0.41 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 208 0.37 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 55 0.41 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 169 0.38 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 732 0.34 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 65 0.40 Binding ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 639 0.35 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 1354 0.33 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 630 0.35 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 800 0.34 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) 2.17 8.37 -18.97 2 6 0 78 338.411 5 ↓
Ref Reference (pH 7) 2.17 8.31 -20.43 2 6 0 78 338.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide (2R)-N-(5-cyclopropyl-1H-pyrazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 169 0.38 Binding ≤ 10μM
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2500 0.31 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 169 0.38 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2500 0.31 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 169 0.38 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 2500 0.31 Binding ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 630 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) 2.17 8.37 -19.4 2 6 0 78 338.411 5 ↓
Ref Reference (pH 7) 2.17 8.3 -20.65 2 6 0 78 338.411 5 ↓

Analogs

34527023
34527023

Draw Identity 99% 90% 80% 70%

Popular Name: ABT-751 ABT-751

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Functional ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 0.30 Functional ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 1111 0.32 Functional ≤ 10μM
Z80125-4-O DU-145 (Prostate Carcinoma) (cluster #4 Of 9), Other Other 839 0.33 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 340 0.35 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 190 0.36 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 786 0.33 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 960 0.32 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 350 0.35 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 170 0.36 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 160 0.37 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 658 0.33 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 270 0.35 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 190 0.36 Functional ≤ 10μM
Z81335-4-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #4 Of 5), Other Other 340 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) 3.33 3.28 -12.76 3 7 0 101 371.418 6 ↓
Hi High (pH 8-9.5) 3.33 3.22 -44.02 2 7 -1 103 370.41 6 ↓

Analogs

2048978
2048978

Draw Identity 99% 90% 80% 70%

Popular Name: EMBELIN EMBELIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XIAP-2-E Inhibitor Of Apoptosis Protein 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.36 Binding ≤ 10μM
Z80039-2-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 1690 0.38 Functional ≤ 10μM
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 3700 0.36 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 1470 0.39 Functional ≤ 10μM
Z80697-2-O Bel-7402 (Hepatoma Cells) (cluster #2 Of 3), Other Other 1660 0.39 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 1790 0.38 Functional ≤ 10μM
Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 5700 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) 4.62 8.42 -38.73 1 4 -1 77 293.383 10 ↓
Hi High (pH 8-9.5) 4.62 11.56 -99.76 0 4 -2 80 292.375 10 ↓
Hi High (pH 8-9.5) 4.62 8.33 -41.37 1 4 -1 77 293.383 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PHA-767491 PHA-767491

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDC7-1-E Cell Division Cycle 7-related Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.70 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.58 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 240 0.58 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.55 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.65 Binding ≤ 10μM
CHK2-1-E Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 220 0.58 Binding ≤ 10μM
KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3010 0.48 Binding ≤ 10μM
KS6A5-2-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 2340 0.49 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 470 0.55 Binding ≤ 10μM
MAPK5-1-E MAP Kinase-activated Protein Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2670 0.49 Binding ≤ 10μM
MKNK2-1-E MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 171 0.59 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.53 Binding ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 5000 0.46 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 5870 0.46 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1330 0.51 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 4590 0.47 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 860 0.53 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 1200 0.52 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 2670 0.49 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 1490 0.51 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 970 0.53 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 1100 0.52 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 3200 0.48 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1830 0.50 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 3810 0.47 Functional ≤ 10μM
Z80335-1-O NHDF (cluster #1 Of 2), Other Other 1600 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) 0.64 2.58 -15.17 2 4 0 58 213.24 1 ↓
Lo Low (pH 4.5-6) 0.64 2.88 -44.62 3 4 1 59 214.248 1 ↓

Analogs

3978651
3978651
3978652
3978652
3982475
3982475
3982476
3982476
4073998
4073998

Draw Identity 99% 90% 80% 70%

Popular Name: Betulin Betulin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 8900 0.22 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 3800 0.24 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 6100 0.23 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) 7.16 9.02 -2.79 2 2 0 40 442.728 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6-chloro-3H-imidazo[5,4-b]pyridin-2-yl)-N,N-dimethyl-aniline 4-(6-chloro-3H-imidazo[5,4-b]pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 570 0.46 Binding ≤ 10μM
Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other Other 4710 0.39 Functional ≤ 10μM
Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 5850 0.39 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 4260 0.40 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) 3.57 7.17 -10.84 1 4 0 45 272.739 2 ↓
Hi High (pH 8-9.5) 3.57 6.75 -41.88 0 4 -1 43 271.731 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (acetoxy-trihydroxy-tetramethyl-dioxo-BLAHyl) (acetoxy-trihydroxy-tetramethyl-…

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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 10000 0.18 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 4890 0.19 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) 1.81 4.44 -25.24 3 10 0 157 542.581 5 ↓

Analogs

11677636
11677636

Draw Identity 99% 90% 80% 70%

Popular Name: LS-190678 LS-190678

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-10-O HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other Other 300 0.30 Functional ≤ 10μM
Z80193-4-O L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 12), Other Other 49 0.34 Functional ≤ 10μM
Z80433-2-O RPMI-8226 (Multiple Myeloma Cells) (cluster #2 Of 3), Other Other 9100 0.24 Functional ≤ 10μM
Z80526-4-O SW480 (Colon Adenocarcinoma Cells) (cluster #4 Of 6), Other Other 90 0.33 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 17 0.36 Functional ≤ 10μM
Z81017-2-O WiDr (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 790 0.28 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 340 0.30 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) 3.53 11.26 -67.87 6 8 2 101 400.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CHELERYTHRINE CHLORIDE CHELERYTHRINE CHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCE-4-E Protein Kinase C Epsilon (cluster #4 Of 5), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 4630 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) 0.75 9.03 -30.15 0 5 1 41 348.378 2 ↓

Analogs

4517652
4517652
4823972
4823972

Draw Identity 99% 90% 80% 70%

Popular Name: 10-Hydroxycamptothecin 10-Hydroxycamptothecin

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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 110 0.36 Binding ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 9 0.42 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 410 0.33 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 9 0.42 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 4100 0.28 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 18 0.40 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 12 0.41 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 110 0.36 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 280 0.34 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 148 0.35 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 981 0.31 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 700 0.32 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 30 0.39 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 829 0.32 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) 1.53 3.91 -13.24 2 7 0 102 364.357 1 ↓
Hi High (pH 8-9.5) 2.28 3.5 -56.32 2 7 0 102 364.357 1 ↓
Hi High (pH 8-9.5) 2.28 4.82 -55.03 2 7 0 104 364.357 1 ↓

Analogs

5724366
5724366

Draw Identity 99% 90% 80% 70%

Popular Name: 5,8-Dihydroxy-1,4-naphthoquinone 5,8-Dihydroxy-1,4-naphthoquinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-2-E Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9370 0.50 Binding ≤ 10μM
DUS6-1-E Dual Specificity Protein Phosphatase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.52 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
Q9BEG3-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.55 Functional ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 700 0.62 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 80 0.71 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) 1.13 2.17 -9.54 2 4 0 75 190.154 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Entinostat Entinostat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.31 Binding ≤ 10μM
HDAC2-2-E Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 65 0.36 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 510 0.31 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
Q9XYC7-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.30 Binding ≤ 10μM
TF-1-E Coagulation Factor III (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.26 Binding ≤ 10μM
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 730 0.31 ADME/T ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2000 0.28 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5000 0.27 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 4160 0.27 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 870 0.30 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 5000 0.27 Functional ≤ 10μM
Z80532-3-O T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other Other 2500 0.28 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 8000 0.25 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 800 0.30 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 1 0.45 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 3000 0.28 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 360 0.32 Functional ≤ 10μM
Z81199-1-O NCI-H446 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 1000 0.30 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1800 0.29 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 3000 0.28 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3200 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) 2.03 5.3 -15.7 4 7 0 106 376.416 7 ↓
Lo Low (pH 4.5-6) 2.03 5.76 -45.32 5 7 1 108 377.424 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: geldanamycin geldanamycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic Eukaryotes 775 0.21 Binding ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 670 0.22 Binding ≤ 10μM
HSP90-1-E Heat Shock Protein HSP 90 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.20 Binding ≤ 10μM
ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 50 0.26 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
HSP82-1-F Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal Fungi 4800 0.19 Binding ≤ 10μM
Z50347-1-O Saccharomyces Cerevisiae (cluster #1 Of 1), Other Other 4800 0.19 Binding ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 200 0.23 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 25 0.27 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 22 0.27 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 9600 0.18 Functional ≤ 10μM
Z80262-1-O NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other Other 36 0.26 Functional ≤ 10μM
Z80359-1-O P19 (cluster #1 Of 1), Other Other 100 0.25 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 70 0.25 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 30 0.26 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 3 0.30 Functional ≤ 10μM
Z81186-1-O LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other Other 450 0.22 Functional ≤ 10μM
Z81331-5-O SW-620 (Colon Adenocarcinoma Cells) (cluster #5 Of 6), Other Other 6 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) 1.52 3.25 -48.59 3 11 -1 170 559.636 5 ↓
Ref Reference (pH 7) 1.28 0.74 -46.33 3 11 -1 171 559.636 5 ↓
Lo Low (pH 4.5-6) -0.88 4.88 -17.23 3 11 0 164 560.644 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Homidium bromide Homidium bromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TERT-1-E Telomerase Reverse Transcriptase (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.32 Binding ≤ 10μM
MDTK-1-B Multidrug Resistance Protein MdtK (cluster #1 Of 1), Bacterial Bacteria 9800 0.29 Binding ≤ 10μM
Z104302-7-O Glutamate NMDA Receptor (cluster #7 Of 7), Other Other 7340 0.30 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 810 0.36 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 600 0.36 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 4500 0.31 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 400 0.37 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 100 0.41 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) 0.30 8.49 -20.4 4 3 1 56 314.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BMS-387032 BMS-387032

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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 7400 0.29 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.35 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.35 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.35 Binding ≤ 10μM
CCND1-1-E G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic Eukaryotes 925 0.34 Binding ≤ 10μM
CCND2-1-E G1/S-specific Cyclin D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 925 0.34 Binding ≤ 10μM
CCND3-1-E G1/S-specific Cyclin D3 (cluster #1 Of 1), Eukaryotic Eukaryotes 925 0.34 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 48 0.41 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 48 0.41 Binding ≤ 10μM
CD11A-1-E PITSLRE Serine/threonine-protein Kinase CDC2L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.41 Binding ≤ 10μM
CD11B-1-E PITSLRE Serine/threonine-protein Kinase CDC2L1 (cluster #1 Of 1), Eukaryotic Eukaryotes 98 0.39 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 480 0.35 Binding ≤ 10μM
CDK14-1-E Serine/threonine-protein Kinase PFTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 690 0.35 Binding ≤ 10μM
CDK16-1-E Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
CDK17-1-E Serine/threonine-protein Kinase PCTAIRE-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.44 Binding ≤ 10μM
CDK18-1-E Serine/threonine-protein Kinase PCTAIRE-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.41 Binding ≤ 10μM
CDK19-1-E Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 950 0.34 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 69 0.40 Binding ≤ 10μM
CDK3-1-E Cyclin-dependent Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.41 Binding ≤ 10μM
CDK4-1-E Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 925 0.34 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.34 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 62 0.40 Binding ≤ 10μM
CDK8-1-E Cell Division Protein Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.33 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 76 0.40 Binding ≤ 10μM
CLK1-1-E Dual Specificty Protein Kinase CLK1 (cluster #1 Of 2), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
CLK2-1-E Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.33 Binding ≤ 10μM
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.34 Binding ≤ 10μM
DCLK1-1-E Serine/threonine-protein Kinase DCLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.32 Binding ≤ 10μM
DCLK2-1-E Serine/threonine-protein Kinase DCLK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
DCLK3-1-E Serine/threonine-protein Kinase DCLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.32 Binding ≤ 10μM
DYR1B-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 7400 0.29 Binding ≤ 10μM
GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.32 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 28 0.42 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 37 0.42 Binding ≤ 10μM
IRAK3-1-E Interleukin-1 Receptor-associated Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.31 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.32 Binding ≤ 10μM
KC1E-1-E Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.34 Binding ≤ 10μM
KPCD1-1-E Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.33 Binding ≤ 10μM
KPCD2-1-E Serine/threonine-protein Kinase D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.30 Binding ≤ 10μM
KPCD3-1-E Protein Kinase C Nu (cluster #1 Of 3), Eukaryotic Eukaryotes 750 0.34 Binding ≤ 10μM
MELK-1-E Maternal Embryonic Leucine Zipper Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 5600 0.29 Binding ≤ 10μM
MK04-1-E Mitogen-activated Protein Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4100 0.30 Binding ≤ 10μM
MK06-1-E Mitogen-activated Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.35 Binding ≤ 10μM
MK07-1-E Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.35 Binding ≤ 10μM
MK15-1-E Mitogen-activated Protein Kinase 15 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.39 Binding ≤ 10μM
MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.30 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.32 Binding ≤ 10μM
MYLK2-1-E Myosin Light Chain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.34 Binding ≤ 10μM
NUAK2-1-E NUAK Family SNF1-like Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.32 Binding ≤ 10μM
PAK3-1-E Serine/threonine-protein Kinase PAK 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
PHKG1-1-E Phosphorylase Kinase Gamma Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.30 Binding ≤ 10μM
ST17A-1-E Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic Eukaryotes 440 0.36 Binding ≤ 10μM
STK36-1-E Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.37 Binding ≤ 10μM
TGFR2-1-E TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.31 Binding ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 95 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) 3.17 -4.36 -55.93 3 6 1 84 381.547 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cdk2/9Inhibitor Cdk2/9Inhibitor

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
AURKA-3-E Serine/threonine-protein Kinase Aurora-A (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.43 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 57 0.44 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.43 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.43 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
CCNH-1-E Cyclin H (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.44 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 80 0.43 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
CDK4-1-E Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 53 0.44 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.44 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 20 0.47 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 53 0.44 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 300 0.40 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 48 0.45 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) 2.81 -2.06 -14.33 3 8 0 122 328.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BMS-265246 BMS-265246

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
CCND1-1-E G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.37 Binding ≤ 10μM
CCND2-1-E G1/S-specific Cyclin D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.37 Binding ≤ 10μM
CCND3-1-E G1/S-specific Cyclin D3 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.37 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 230 0.37 Binding ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 760 0.34 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) 4.22 9.77 -10.35 1 5 0 68 345.349 6 ↓
Mid Mid (pH 6-8) 4.22 10.03 -34.41 2 5 1 69 346.357 6 ↓
Mid Mid (pH 6-8) 4.22 10.03 -35.9 2 5 1 69 346.357 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE 1-[4-(AMINOSULFONYL)PHENYL]-1,6-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 8740 0.28 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) 0.36 -2.14 -16.54 5 9 0 150 356.367 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide N-(2,6-Diethylphenyl)-4,6-dihydr…

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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 27 0.29 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 135 0.26 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.26 Binding ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 130 0.26 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 80 0.27 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 45 0.28 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 110 0.26 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 410 0.24 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) 3.08 -4.76 -55.17 4 9 1 97 502.643 6 ↓
Hi High (pH 8-9.5) 1.16 4.7 -95.23 7 8 2 122 456.497 5 ↓

Analogs

36184686
36184686

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide (5S)-5-(3-aminopropyl)-3-(2,5-di…

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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 2 0.43 Binding ≤ 10μM
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 5 0.42 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) 2.74 9.84 -50.56 3 5 1 64 387.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzyltrisulfide Benzyltrisulfide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80164-5-O HT-1080 (Fibrosarcoma Cells) (cluster #5 Of 6), Other Other 1900 0.47 Functional ≤ 10μM
Z80224-11-O MCF7 (Breast Carcinoma Cells) (cluster #11 Of 14), Other Other 6600 0.43 Functional ≤ 10μM
Z80355-1-O OVCAR-4 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1400 0.48 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 5100 0.44 Functional ≤ 10μM
Z81034-7-O A2780 (Ovarian Carcinoma Cells) (cluster #7 Of 10), Other Other 400 0.53 Functional ≤ 10μM
Z81072-4-O Jurkat (Acute Leukemic T-cells) (cluster #4 Of 10), Other Other 350 0.53 Functional ≤ 10μM
Z81247-9-O HeLa (Cervical Adenocarcinoma Cells) (cluster #9 Of 9), Other Other 2500 0.46 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 2400 0.46 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) 5.03 2.82 -4.03 0 0 0 0 278.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: EF-24 EF-24

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 4600 0.32 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 1300 0.36 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 650 0.38 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 1500 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) 3.23 8.24 -10.58 1 2 0 29 311.331 2 ↓
Mid Mid (pH 6-8) 3.23 9.57 -53.7 2 2 1 34 312.339 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Danusertib Danusertib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.30 Binding ≤ 10μM
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.28 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 61 0.29 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 462 0.25 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 47 0.29 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 669 0.25 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 407 0.26 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 155 0.27 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.30 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.22 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.30 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 621 0.25 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 432 0.25 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 161 0.27 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 80 0.28 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 80 0.28 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 28 0.30 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 140 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) 1.82 -4.38 -57.95 3 9 1 94 475.573 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Belinostat Belinostat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-3-E Histone Deacetylase 10 (cluster #3 Of 3), Eukaryotic Eukaryotes 59 0.46 Binding ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.48 Binding ≤ 10μM
HDAC1-2-E Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 63 0.46 Binding ≤ 10μM
HDAC2-2-E Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 22 0.49 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 46 0.47 Binding ≤ 10μM
HDAC4-3-E Histone Deacetylase 4 (cluster #3 Of 3), Eukaryotic Eukaryotes 380 0.41 Binding ≤ 10μM
HDAC5-3-E Histone Deacetylase 5 (cluster #3 Of 3), Eukaryotic Eukaryotes 25 0.48 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.45 Binding ≤ 10μM
HDAC8-2-E Histone Deacetylase 8 (cluster #2 Of 4), Eukaryotic Eukaryotes 25 0.48 Binding ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.42 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 450 0.40 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 600 0.40 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 670 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) 2.19 2.64 -20.95 3 6 0 95 318.354 5 ↓
Hi High (pH 8-9.5) 2.19 2.69 -59.56 2 6 -1 98 317.346 5 ↓
Hi High (pH 8-9.5) 2.19 3.91 -108.48 1 6 -2 100 316.338 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,10-phenanthroline 1,10-phenanthroline

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50380-3-O Mycobacterium Smegmatis (cluster #3 Of 4), Other Other 5760 0.52 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1585 0.58 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 3660 0.54 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) 1.90 5.39 -13.16 0 2 0 26 180.21 0 ↓
Lo Low (pH 4.5-6) 1.90 5.91 -29.73 1 2 1 27 181.218 0 ↓

Parameters Provided:

annotation.name = Z81034
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z81034' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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