UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-3-[(E)-[phenyl(2-pyridyl)methylene]amino]thiourea 1-methyl-3-[(E)-[phenyl(2-pyridy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 2 0.64 Functional ≤ 10μM
Z80491-3-O SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other Other 4 0.62 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 2321 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) 2.22 -2.35 -11.75 2 4 0 49 270.361 5 ↓

Analogs

20013
20013

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Popular Name: 2-[(7-chloroquinolin-1-ium-4-yl)amino]ethyl-isopropyl-ammonium 2-[(7-chloroquinolin-1-ium-4-yl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 97 0.55 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 47 0.57 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 64 0.56 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) 3.14 -2.4 -95.26 4 3 2 42 265.788 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.26 5.76 -6.73 0 3 0 43 222.627 1 ↓

Analogs

19702864
19702864

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

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.64 5.88 -7.89 0 4 0 53 218.208 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[(E)-[phenyl(2-pyridyl)methylene]amino]thiourea 1-ethyl-3-[(E)-[phenyl(2-pyridyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80491-3-O SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other Other 3 0.60 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 738 0.43 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) 2.60 -2.25 -11.18 2 4 0 49 284.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AT-7519 AT-7519

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 190 0.38 Binding ≤ 10μM
CDK2-3-E Cyclin-dependent Kinase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 67 0.40 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 82 0.40 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 350 0.36 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 980 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) 1.65 3.26 -49.08 5 7 1 103 383.259 4 ↓

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

1530861
1530861
5850156
5850156
5850183
5850183
6424763
6424763
19144226
19144226

Draw Identity 99% 90% 80% 70%

Popular Name: Chloroquine diphosphate Chloroquine diphosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2512 0.36 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Functional ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 400 0.41 Binding ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 77 0.45 Functional ≤ 10μM
Z100498-2-O Hepatocytes (cluster #2 Of 2), Other Other 1900 0.36 Functional ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 1700 0.37 Functional ≤ 10μM
Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 14 0.50 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 90 0.45 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 167 0.43 Functional ≤ 10μM
Z50424-2-O Cryptosporidium Parvum (cluster #2 Of 2), Other Other 27 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 100 0.45 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 900 0.38 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 401 0.41 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 72 0.45 Functional ≤ 10μM
Z50474-1-O Plasmodium Yoelii (cluster #1 Of 1), Other Other 106 0.44 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 40 0.47 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 4000 0.34 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9670 0.32 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other Other 5100 0.34 ADME/T ≤ 10μM
Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other Other 32 0.48 ADME/T ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 64 0.46 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 8300 0.32 ADME/T ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 600 0.40 ADME/T ≤ 10μM
Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 7700 0.33 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.01 10.55 -81.59 3 3 2 31 321.896 8 ↓

Analogs

5850156
5850156
5850183
5850183
6424763
6424763
19144226
19144226
19144231
19144231

Draw Identity 99% 90% 80% 70%

Popular Name: Chloroquine diphosphate Chloroquine diphosphate

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And 64 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2512 0.36 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Functional ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 400 0.41 Binding ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 77 0.45 Functional ≤ 10μM
Z100498-2-O Hepatocytes (cluster #2 Of 2), Other Other 1900 0.36 Functional ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 1700 0.37 Functional ≤ 10μM
Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 14 0.50 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 90 0.45 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 167 0.43 Functional ≤ 10μM
Z50424-2-O Cryptosporidium Parvum (cluster #2 Of 2), Other Other 27 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 100 0.45 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 900 0.38 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 401 0.41 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 72 0.45 Functional ≤ 10μM
Z50474-1-O Plasmodium Yoelii (cluster #1 Of 1), Other Other 106 0.44 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 40 0.47 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 4000 0.34 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9670 0.32 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other Other 5100 0.34 ADME/T ≤ 10μM
Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other Other 32 0.48 ADME/T ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 64 0.46 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 8300 0.32 ADME/T ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 600 0.40 ADME/T ≤ 10μM
Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 7700 0.33 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.01 10.55 -81.48 3 3 2 31 321.896 8 ↓

Parameters Provided:

target.name = Z80291-2-O
target.type = A10
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 'Z80291-2-O' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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