UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4212843
4212843
607790
607790

Draw Identity 99% 90% 80% 70%

Popular Name: Colchicine Colchicine

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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 2500 0.27 Binding ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.27 Binding ≤ 10μM
TBB-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1260 0.28 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.29 Binding ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
TBG1-1-E Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Functional ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.28 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.26 Functional ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 22 0.37 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 20 0.37 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 53 0.35 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.24 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 1400 0.28 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 18 0.37 Functional ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 12 0.38 Functional ≤ 10μM
Z80024-1-O A9 (Fibroblast Cells) (cluster #1 Of 3), Other Other 14 0.38 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 40 0.36 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 31 0.36 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 220 0.32 Functional ≤ 10μM
Z80096-1-O CHO-TAX 5-6 (cluster #1 Of 2), Other Other 140 0.33 Functional ≤ 10μM
Z80097-1-O CHO-VV 3-2 (cluster #1 Of 2), Other Other 620 0.30 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 190 0.32 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 10 0.39 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 53 0.35 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 1 0.43 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 22 0.37 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 7 0.39 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7 0.39 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 6 0.40 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1900 0.28 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.39 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 15 0.38 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 800 0.29 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 10 0.39 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 33 0.36 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 14 0.38 Functional ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 20 0.37 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 50 0.35 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 5 0.40 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 71 0.35 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 30 0.36 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 5 0.40 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 390 0.31 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 6 0.40 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 45 0.35 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 1113 0.29 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 9 0.39 Functional ≤ 10μM
Z80720-1-O Burkitts Lymphoma Cells (cluster #1 Of 1), Other Other 50 0.35 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 52 0.35 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 3 0.41 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 8 0.39 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 40 0.36 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 50 0.35 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 70 0.35 Functional ≤ 10μM
Z81054-2-O SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other Other 50 0.35 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 17 0.38 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 6 0.40 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 20 0.37 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 93 0.34 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 7 0.39 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 39 0.36 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.35 Functional ≤ 10μM
Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 13 0.38 Functional ≤ 10μM
Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 14 0.38 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 14 0.38 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 140 0.33 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 530 0.30 ADME/T ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 522 0.30 ADME/T ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 10 0.39 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 3 0.41 ADME/T ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 3), Other Other 210 0.32 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2 0.42 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) 1.10 7.99 -20.74 1 7 0 83 399.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LL-Z1640-2 LL-Z1640-2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.31 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
M3K7-1-E Mitogen-activated Protein Kinase Kinase Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.32 Binding ≤ 10μM
MK03-1-E MAP Kinase ERK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.32 Binding ≤ 10μM
MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
PGFRA-2-E Platelet-derived Growth Factor Receptor Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.40 Binding ≤ 10μM
TAB1-1-E Mitogen-activated Protein Kinase Kinase Kinase 7-interacting Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
TF65-1-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.36 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.43 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
VGFR3-2-E Vascular Endothelial Growth Factor Receptor 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3600 0.29 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 4400 0.29 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3800 0.29 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4900 0.29 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 5100 0.28 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 5600 0.28 Functional ≤ 10μM
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 11 0.43 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 7000 0.28 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 3300 0.30 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 5500 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) 1.38 2.34 -12.73 3 7 0 113 362.378 1 ↓
Ref Reference (pH 7) 1.38 1.51 -10.41 3 7 0 113 362.378 1 ↓
Hi High (pH 8-9.5) 1.38 3.43 -52.21 2 7 -1 116 361.37 1 ↓

Analogs

3918087
3918087
3938704
3938704
3995925
3995925
3995927
3995927
3995929
3995929

Draw Identity 99% 90% 80% 70%

Popular Name: Daunorubicin Daunorubicin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.21 Binding ≤ 10μM
Z50460-3-O Leishmania Major (cluster #3 Of 4), Other Other 380 0.24 Functional ≤ 10μM
Z80014-1-O A204 (Rhabdomyosarcoma Cells) (cluster #1 Of 1), Other Other 3000 0.20 Functional ≤ 10μM
Z80021-3-O A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other Other 3000 0.20 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 63 0.27 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 9 0.30 Functional ≤ 10μM
Z80060-1-O CAPAN-1 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 390 0.24 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 390 0.24 Functional ≤ 10μM
Z80134-1-O EVSA-T (cluster #1 Of 1), Other Other 2000 0.21 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 5 0.31 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 400 0.24 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 15 0.29 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 7 0.30 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 40 0.27 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 60 0.27 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.21 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 36 0.27 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 70 0.26 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 2000 0.21 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 1 0.33 Functional ≤ 10μM
Z80335-2-O NHDF (cluster #2 Of 2), Other Other 404 0.24 Functional ≤ 10μM
Z80342-1-O NSCLC (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 4 0.31 Functional ≤ 10μM
Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 390 0.24 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3 0.31 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 40 0.27 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 440 0.23 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 600 0.23 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1600 0.21 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 2000 0.21 Functional ≤ 10μM
Z80571-1-O UCLA P-3 (cluster #1 Of 1), Other Other 730 0.23 Functional ≤ 10μM
Z80585-1-O WALKER (cluster #1 Of 1), Other Other 47 0.27 Functional ≤ 10μM
Z80606-1-O YOSHIDA (Sarcoma Cells) (cluster #1 Of 1), Other Other 7 0.30 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 100 0.26 Functional ≤ 10μM
Z80957-1-O HMEC (Microvascular Endothelial Cells) (cluster #1 Of 2), Other Other 98 0.26 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 7000 0.19 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 700 0.23 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 380 0.24 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 83 0.26 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 640 0.23 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 16 0.29 Functional ≤ 10μM
Z81159-1-O Lewis Cell Line (cluster #1 Of 1), Other Other 61 0.27 Functional ≤ 10μM
Z81227-1-O M-19 Cell Line (cluster #1 Of 1), Other Other 2000 0.21 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 977 0.22 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 2960 0.20 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 250 0.24 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 8600 0.19 Functional ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 880 0.22 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 2500 0.21 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) 0.90 1.34 -54.26 7 11 1 187 528.534 4 ↓

Analogs

3917708
3917708

Draw Identity 99% 90% 80% 70%

Popular Name: Doxorubicin Doxorubicin

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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: 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

Draw Identity 99% 90% 80% 70%

Popular Name: Liriodenine Liriodenine

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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 5000 0.35 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 5000 0.35 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 5000 0.35 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 5000 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) 3.30 -0.17 -14.48 0 4 0 48 275.263 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1H-Benzimidazol-2-ylmethyl)amine (1H-Benzimidazol-2-ylmethyl)amine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50677-3-O Human Immunodeficiency Virus (cluster #3 Of 3), Other Other 1000 0.76 Functional ≤ 10μM
Z80156-9-O HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other Other 0 0.00 Functional ≤ 10μM
Z80186-10-O K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other Other 0 0.00 Functional ≤ 10μM
Z80466-4-O SF268 (cluster #4 Of 4), Other Other 0 0.00 Functional ≤ 10μM
Z80485-5-O SK-MEL-28 (Melanoma Cells) (cluster #5 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z80493-6-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #6 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z81024-8-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other Other 0 0.00 Functional ≤ 10μM
Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other Other 0 0.00 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) 0.72 1.27 -49.96 4 3 1 56 148.189 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,8S)-14,16-dihydroxy-4-methoxy-8-methyl-9-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dion (4S,8S)-14,16-dihydroxy-4-methox…

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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 600 0.38 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 900 0.37 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 900 0.37 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 2300 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) 2.38 3.9 -10.99 2 6 0 93 322.357 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,8S)-14,16-dihydroxy-4-methoxy-8-methyl-9-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dion (4R,8S)-14,16-dihydroxy-4-methox…

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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 600 0.38 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 900 0.37 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 900 0.37 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 3900 0.33 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 3.85 -9.44 2 6 0 93 322.357 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A61186587-001-01-9 BRD-A61186587-001-01-9

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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 1300 0.39 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 2500 0.37 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 1100 0.40 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 5500 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) 2.89 -0.63 -14.07 2 5 0 83 290.315 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K68254834-001-01-7 BRD-K68254834-001-01-7

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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 2000 0.36 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 4100 0.34 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 2100 0.36 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.76 0.98 -11.93 3 6 0 104 308.33 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,8S)-4,14,16-trihydroxy-8-methyl-9-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione (4S,8S)-4,14,16-trihydroxy-8-met…

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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 2000 0.36 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 4100 0.34 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 2100 0.36 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.76 0.66 -11.07 3 6 0 104 308.33 0 ↓

Analogs

36639830
36639830
36639882
36639882
36639884
36639884
39846755
39846755
39846909
39846909

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K46102431-001-12-9 BRD-K46102431-001-12-9

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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 236 0.37 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 319 0.36 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 285 0.37 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 187 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) 5.21 10.99 -13.83 1 4 0 55 395.311 6 ↓
Lo Low (pH 4.5-6) 2.77 7.56 -60.87 1 9 -1 133 449.468 5 ↓
Lo Low (pH 4.5-6) 2.77 7.86 -21.89 2 9 0 131 450.476 5 ↓

Analogs

33822027
33822027
33822028
33822028
1087
1087

Draw Identity 99% 90% 80% 70%

Popular Name: Camptothecin Camptothecin

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 6.76 -12.81 1 6 0 81 348.358 1 ↓

Analogs

3978018
3978018
6091575
6091575
6524892
6524892
16969357
16969357
38518590
38518590

Draw Identity 99% 90% 80% 70%

Popular Name: Cytarabine Cytarabine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 2000 0.47 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 300 0.54 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 20 0.63 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 90 0.58 Functional ≤ 10μM
Z80067-1-O CCRF-HSB-2 (T-cell Leukemia Cells) (cluster #1 Of 1), Other Other 150 0.56 Functional ≤ 10μM
Z80100-1-O COLO 320 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 40 0.61 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 8000 0.42 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 530 0.52 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 66 0.59 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 500 0.52 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 50 0.60 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 100 0.58 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 620 0.51 Functional ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 10 0.66 Functional ≤ 10μM
Z80362-6-O P388 (Lymphoma Cells) (cluster #6 Of 8), Other Other 140 0.56 Functional ≤ 10μM
Z80429-1-O RPMI 6410 (cluster #1 Of 1), Other Other 60 0.59 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 7680 0.42 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1000 0.49 Functional ≤ 10μM
Z80500-1-O SNB-7 (cluster #1 Of 1), Other Other 1000 0.49 Functional ≤ 10μM
Z80678-1-O AMML Cell Line (cluster #1 Of 1), Other Other 2300 0.46 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1900 0.47 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 2700 0.46 Functional ≤ 10μM
Z80777-1-O CML/BC Cell Line (cluster #1 Of 1), Other Other 210 0.55 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 24 0.63 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 5300 0.43 Functional ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 200 0.55 Functional ≤ 10μM
Z81077-1-O KATO III Cell Line (cluster #1 Of 1), Other Other 300 0.54 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 700 0.51 Functional ≤ 10μM
Z81166-1-O LLC Cell Line (cluster #1 Of 1), Other Other 5600 0.43 Functional ≤ 10μM
Z81192-1-O PC-8 (cluster #1 Of 1), Other Other 1100 0.49 Functional ≤ 10μM
Z81193-1-O PC-9 (cluster #1 Of 1), Other Other 6600 0.43 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 260 0.54 Functional ≤ 10μM
Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 1000 0.49 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) -1.93 -7.17 -24.49 5 8 0 131 243.219 2 ↓

Analogs

22058336
22058336
6532
6532

Draw Identity 99% 90% 80% 70%

Popular Name: Gemcitabine Gemcitabine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100515-1-O HPAC (Pancreatic Adenocarcinoma) (cluster #1 Of 2), Other Other 73 0.56 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 6 0.64 Functional ≤ 10μM
Z100757-1-O SW1573 (Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 8300 0.40 Functional ≤ 10μM
Z103393-1-O SK-N-AS (cluster #1 Of 1), Other Other 1100 0.46 Functional ≤ 10μM
Z103407-1-O SW1990 (cluster #1 Of 2), Other Other 1200 0.46 Functional ≤ 10μM
Z80048-1-O BXPC-3 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 160 0.53 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 30 0.59 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 36 0.58 Functional ≤ 10μM
Z80132-1-O EL4 (Thymoma Cells) (cluster #1 Of 2), Other Other 7 0.63 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 330 0.50 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 43 0.57 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 746 0.48 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7 0.63 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 80 0.55 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 9 0.63 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 40 0.58 Functional ≤ 10μM
Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 47 0.57 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 10 0.62 Functional ≤ 10μM
Z80478-1-O SK-LU-1 (cluster #1 Of 1), Other Other 55 0.56 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 7110 0.40 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 1700 0.45 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 91 0.55 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 130 0.54 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 90 0.55 Functional ≤ 10μM
Z80702-1-O BG-1 Cell Line (cluster #1 Of 1), Other Other 680 0.48 Functional ≤ 10μM
Z80726-1-O TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 9 0.63 Functional ≤ 10μM
Z80730-1-O C2D Cell Line (cluster #1 Of 1), Other Other 12 0.62 Functional ≤ 10μM
Z80731-1-O C2G Cell Line (cluster #1 Of 1), Other Other 4 0.65 Functional ≤ 10μM
Z80732-1-O TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 5 0.65 Functional ≤ 10μM
Z80742-1-O C6 (Glioma Cells) (cluster #1 Of 3), Other Other 504 0.49 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 130 0.54 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 10 0.62 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 8 0.63 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 35 0.58 Functional ≤ 10μM
Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 45 0.57 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 512 0.49 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8 0.63 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 245 0.51 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.62 Functional ≤ 10μM
Z80335-1-O NHDF (cluster #1 Of 2), Other Other 22 0.60 ADME/T ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other Other 9880 0.39 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) -1.60 -4.98 -22.45 4 7 0 111 263.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Nocodazole Nocodazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA1A-2-E Tubulin Alpha-3 Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5700 0.35 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 760 0.41 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 760 0.41 Functional ≤ 10μM
Z101973-1-O Paracentrotus Lividus (cluster #1 Of 1), Other Other 5 0.55 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.33 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 33 0.50 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 100 0.47 Functional ≤ 10μM
Z80186-10-O K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other Other 82 0.47 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 90 0.47 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 80 0.47 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 70 0.48 Functional ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 110 0.46 Functional ≤ 10μM
Z80466-4-O SF268 (cluster #4 Of 4), Other Other 300 0.43 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 80 0.47 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 120 0.46 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 87 0.47 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 173 0.45 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 68 0.48 Functional ≤ 10μM
Z81054-2-O SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other Other 300 0.43 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 140 0.46 Functional ≤ 10μM
Z81187-1-O LT12 Tumor Cell Line (cluster #1 Of 1), Other Other 50 0.49 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) 2.96 4.96 -14.18 2 6 0 87 301.327 3 ↓
Ref Reference (pH 7) 2.96 4.96 -10.99 2 6 0 87 301.327 3 ↓

Analogs

12501270
12501270
33954734
33954734
35254521
35254521

Draw Identity 99% 90% 80% 70%

Popular Name: Epothilone D Epothilone D

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 880 0.25 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 22 0.32 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 8 0.33 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 3 0.35 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 8 0.33 Functional ≤ 10μM
Z80466-2-O SF268 (cluster #2 Of 4), Other Other 18 0.32 Functional ≤ 10μM
Z80711-2-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 30 0.31 Functional ≤ 10μM
Z81024-3-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #3 Of 8), Other Other 8 0.33 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1 0.37 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) 4.50 -0.04 -11.87 2 6 0 96 491.694 2 ↓

Parameters Provided:

annotation.name = Z80466
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 'Z80466' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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