UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35572125
35572125
35643838
35643838
36311251
36311251
36311253
36311253
38153020
38153020

Draw Identity 99% 90% 80% 70%

Popular Name: Topotecan hydrochloride Topotecan hydrochloride

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIF1A-1-E Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.33 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.33 Binding ≤ 10μM
Z100519-1-O KETR3 (Renal Carcinoma Cells) (cluster #1 Of 2), Other Other 5 0.37 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 13 0.36 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 49 0.33 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 300 0.29 Functional ≤ 10μM
Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3800 0.24 Functional ≤ 10μM
Z80105-1-O COR-L23 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 20 0.35 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 1200 0.27 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 63 0.33 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 74 0.32 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 52 0.33 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 880 0.27 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 1700 0.26 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 440 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 601 0.28 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 36 0.34 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5550 0.24 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 38 0.34 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 31 0.34 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 45 0.33 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 45 0.33 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 26 0.34 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 140 0.31 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 48 0.33 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 150 0.31 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 1500 0.26 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.28 Functional ≤ 10μM
Z80596-1-O WISH (Amniotic Epithelial Cells) (cluster #1 Of 1), Other Other 1300 0.27 Functional ≤ 10μM
Z80623-1-O Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other Other 160 0.31 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 87 0.32 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 78 0.32 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 104 0.32 Functional ≤ 10μM
Z80799-1-O RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other Other 21 0.35 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 1100 0.27 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 56 0.33 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 60 0.33 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 7100 0.23 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 8700 0.23 Functional ≤ 10μM
Z81084-1-O KB VCR R (cluster #1 Of 1), Other Other 339 0.29 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 70 0.32 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 9 0.36 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 5 0.37 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 79 0.32 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1600 0.26 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 1000 0.27 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3 0.38 Functional ≤ 10μM
Z81342-1-O Tumour Cell Lines (cluster #1 Of 1), Other Other 40 0.33 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 3100 0.25 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1000 0.27 Binding ≤ 1μM
HIF1A_HUMAN Q16665 Hypoxia-inducible Factor 1 Alpha, Human 60 0.33 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1080 0.27 Binding ≤ 10μM
HIF1A_HUMAN Q16665 Hypoxia-inducible Factor 1 Alpha, Human 60 0.33 Binding ≤ 10μM
Z80019 Z80019 A-427 (Lung Carcinoma Cells) 49 0.33 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1100 0.27 Functional ≤ 10μM
Z103203 Z103203 A375 13 0.36 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1090 0.27 Functional ≤ 10μM
Z80026 Z80026 AGS (Gastric Adenocarcinoma Cells) 300 0.29 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 1400 0.26 Functional ≤ 10μM
Z80039 Z80039 BGC-823 (Stomach Adenocarcinoma Cells) 3800 0.24 Functional ≤ 10μM
Z80105 Z80105 COR-L23 (Lung Carcinoma Cells) 13.2 0.36 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 1000 0.27 Functional ≤ 10μM
Z80145 Z80145 H69 15.9 0.35 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 100 0.32 Functional ≤ 10μM
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 74 0.32 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1600 0.26 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1600 0.26 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 12 0.36 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1350 0.27 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1100 0.27 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 220 0.30 Functional ≤ 10μM
Z80188 Z80188 KB 3-1 (Cervical Epithelial Carcinoma Cells) 40 0.33 Functional ≤ 10μM
Z81084 Z81084 KB VCR R 339 0.29 Functional ≤ 10μM
Z100519 Z100519 KETR3 (Renal Carcinoma Cells) 4.9 0.38 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 100 0.32 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 9 0.36 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 11.6 0.36 Functional ≤ 10μM
Z81184 Z81184 LOX IMVI (Melanoma Cells) 5 0.37 Functional ≤ 10μM
Z81248 Z81248 Malme-3M (Melanoma Cells) 1000 0.27 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1.8 0.39 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 1 0.41 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 38 0.34 Functional ≤ 10μM
Z80316 Z80316 NCI-H128 31 0.34 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 610 0.28 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 40 0.33 Functional ≤ 10μM
Z80623 Z80623 Panel (56 Tumour Cell Lines) 160 0.31 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1000 0.27 Functional ≤ 10μM
Z80799 Z80799 RPMI 8402 (Pre-T-lymphoblastoid Cells) 12 0.36 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 26 0.34 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 140 0.31 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 44 0.33 Functional ≤ 10μM
Z80495 Z80495 SK-VLB 149 0.31 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 3.2 0.38 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 104 0.32 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 1500 0.26 Functional ≤ 10μM
Z81342 Z81342 Tumour Cell Lines 40 0.33 Functional ≤ 10μM
Z80559 Z80559 U251 500 0.28 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 56 0.33 Functional ≤ 10μM
Z80596 Z80596 WISH (Amniotic Epithelial Cells) 1300 0.27 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3100 0.25 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 6.39 -40.99 3 8 0 108 422.461 3 ↓
Mid Mid (pH 6-8) 2.31 4.23 -51.04 2 8 0 107 421.453 3 ↓
Mid Mid (pH 6-8) 2.31 2.6 -55.53 2 8 0 105 421.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-Hydroxy-9-nitrocamptothecin 10-Hydroxy-9-nitrocamptothecin

Find On: PubMed — Wikipedia — Google

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 5.71 -57.58 2 10 0 150 409.354 2 ↓

Parameters Provided:

ring.id = 15245
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 15245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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