UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC000057 DNC000057

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
Z100745-2-O MX1 (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 4 0.49 Functional ≤ 10μM
Z80063-1-O CCRF S-180 (cluster #1 Of 1), Other Other 30 0.44 Functional ≤ 10μM
Z80064-8-O CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other Other 753 0.36 Functional ≤ 10μM
Z80084-1-O CEM-VLB (Vinblastine-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other Other 3790 0.32 Functional ≤ 10μM
Z80085-1-O CEM-VM1 (Etoposide-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other Other 1600 0.34 Functional ≤ 10μM
Z80117-2-O DC3F/AD-II (cluster #2 Of 2), Other Other 54 0.42 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 25 0.44 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 880 0.35 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 16 0.45 Functional ≤ 10μM
Z80555-1-O TSGH (cluster #1 Of 1), Other Other 450 0.37 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 47 0.43 Functional ≤ 10μM
Z80967-1-O Hone-1 Cell Line (cluster #1 Of 2), Other Other 310 0.38 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 1400 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) 4.03 -4.69 -10.2 4 4 0 71 315.376 3 ↓

Analogs

1758871
1758871

Draw Identity 99% 90% 80% 70%

Popular Name: 55368-40-6; Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis-, dihydrochloride; nsc305831 55368-40-6; Benzenecarboximidami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 7 0.50 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 16 0.47 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 16 0.47 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 6400 0.32 Functional ≤ 10μM
Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 6400 0.32 Functional ≤ 10μM
Z50468-4-O Giardia Intestinalis (cluster #4 Of 4), Other Other 440 0.39 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 5 0.51 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 4500 0.33 Functional ≤ 10μM
Z80035-5-O B16 (Melanoma Cells) (cluster #5 Of 7), Other Other 9200 0.31 Functional ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 6400 0.32 Functional ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 6700 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) 1.57 5.7 -76.45 8 5 2 116 306.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Amsacrine Amsacrine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 210 0.33 Binding ≤ 10μM
S22A1-1-E Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 9940 0.25 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.31 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Functional ≤ 10μM
ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 6400 0.26 ADME/T ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 7500 0.26 ADME/T ≤ 10μM
Z103205-3-O A431 (cluster #3 Of 4), Other Other 5890 0.26 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 600 0.31 Functional ≤ 10μM
Z50460-4-O Leishmania Major (cluster #4 Of 4), Other Other 1500 0.29 Functional ≤ 10μM
Z80064-8-O CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other Other 139 0.34 Functional ≤ 10μM
Z80084-1-O CEM-VLB (Vinblastine-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other Other 520 0.31 Functional ≤ 10μM
Z80085-1-O CEM-VM1 (Etoposide-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other Other 1910 0.29 Functional ≤ 10μM
Z80089-1-O CHO-AA8 (cluster #1 Of 2), Other Other 1 0.45 Functional ≤ 10μM
Z80115-1-O DC3F (cluster #1 Of 1), Other Other 4 0.42 Functional ≤ 10μM
Z80117-2-O DC3F/AD-II (cluster #2 Of 2), Other Other 47 0.37 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 120 0.35 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 6 0.41 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 559 0.31 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 23 0.38 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 50 0.37 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 75 0.36 Functional ≤ 10μM
Z80227-2-O MCF7-ADR (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 1165 0.30 Functional ≤ 10μM
Z80244-7-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #7 Of 7), Other Other 490 0.32 Functional ≤ 10μM
Z80322-1-O NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other Other 150 0.34 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 890 0.30 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 60 0.36 Functional ≤ 10μM
Z80601-1-O XRS6 (cluster #1 Of 1), Other Other 240 0.33 Functional ≤ 10μM
Z80608-4-O ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other Other 180 0.34 Functional ≤ 10μM
Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 4310 0.27 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3520 0.27 Functional ≤ 10μM
Z80712-7-O T47D (Breast Carcinoma Cells) (cluster #7 Of 7), Other Other 220 0.33 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 1485 0.29 Functional ≤ 10μM
Z80846-2-O F460pv8/eto Cell Line (cluster #2 Of 2), Other Other 40 0.37 Functional ≤ 10μM
Z80889-2-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 210 0.33 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 700 0.31 Functional ≤ 10μM
Z81024-8-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other Other 60 0.36 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 100 0.35 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 80 0.35 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 12 0.40 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 12 0.40 Functional ≤ 10μM
Z81167-1-O LLTC Cell Line (cluster #1 Of 1), Other Other 12 0.40 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 901 0.30 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 9500 0.25 Functional ≤ 10μM
Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 140 0.34 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 1010 0.30 Functional ≤ 10μM
Z81284-2-O NCI-H647 (cluster #2 Of 2), Other Other 70 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) 4.91 6.33 -44.52 2 6 0 84 393.468 5 ↓
Hi High (pH 8-9.5) 4.91 5.83 -16.62 2 6 0 80 393.468 5 ↓
Hi High (pH 8-9.5) 4.91 5.94 -47.33 1 6 -1 82 392.46 5 ↓

Analogs

3977873
3977873
3977874
3977874
3977875
3977875
4245621
4245621

Draw Identity 99% 90% 80% 70%

Popular Name: Etoposide Etoposide

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.70 -7.49 -18.52 3 13 0 160 588.562 5 ↓

Analogs

597112
597112
6385314
6385314
39294843
39294843

Draw Identity 99% 90% 80% 70%

Popular Name: Ciprofloxacin Ciprofloxacin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 500 0.37 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 500 0.37 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 2300 0.33 Binding ≤ 10μM
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 200 0.39 Functional ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 200 0.39 Functional ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 2500 0.33 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3020 0.32 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 410 0.37 Binding ≤ 10μM
Z50117-1-O Pseudomonas Aeruginosa (cluster #1 Of 2), Other Other 220 0.39 Functional ≤ 10μM
Z50185-3-O Staphylococcus Aureus (cluster #3 Of 4), Other Other 400 0.37 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 10 0.47 Functional ≤ 10μM
Z50378-1-O Mycobacterium Intracellulare (cluster #1 Of 1), Other Other 910 0.35 Functional ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 1980 0.33 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9440 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) -0.70 9.07 -109.14 2 6 0 82 331.347 3 ↓
Hi High (pH 8-9.5) -0.70 7.77 -65.4 1 6 -1 77 330.339 3 ↓
Mid Mid (pH 6-8) -3.45 7.06 -88.49 3 6 1 85 332.355 2 ↓

Parameters Provided:

target.name = TOP2B-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'TOP2B-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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