UCSF

ZINC01846592

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 19 Yes

Popular Name: ellipticine ellipticine

Find On: PubMed — Wikipedia — Google

CAS Number: 519-23-3

Download: MOL2 SDF SMILES Flexibase

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) 4.28 8.05 -7.84 1 2 0 29 246.313 0 ↓
Lo Low (pH 4.5-6) 4.28 8.52 -35.14 2 2 1 30 247.321 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 316-318o C Indofine
MP 316-318°C Indofine
Target E3 ubiquitin-protein ligase Mdm2(Q00987)&Bcl-2-like protein 1(Q07817)&Apoptosis regulator Bcl-2(P10415)&Transcription factor p65(Q04206)&Apoptosis regulator BAX(Q07812)&Cyclin-dependent kinase inhibitor 1(P38936)&Proteasome activator complex subunit 3(P61 Herbal Ingredients Targets

Activity (Go SEA)

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 3300 0.40 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.49 Functional ≤ 10μM
Z100501-1-O Lu1 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 80 0.52 Functional ≤ 10μM
Z103204-1-O A427 (cluster #1 Of 4), Other Other 890 0.45 Functional ≤ 10μM
Z103205-3-O A431 (cluster #3 Of 4), Other Other 470 0.47 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 501 0.46 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 73 0.53 Functional ≤ 10μM
Z80008-2-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other Other 890 0.45 Functional ≤ 10μM
Z80036-2-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #2 Of 3), Other Other 200 0.49 Functional ≤ 10μM
Z80145-1-O H69 (cluster #1 Of 4), Other Other 1800 0.42 Functional ≤ 10μM
Z80156-10-O HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other Other 660 0.46 Functional ≤ 10μM
Z80164-3-O HT-1080 (Fibrosarcoma Cells) (cluster #3 Of 6), Other Other 4300 0.40 Functional ≤ 10μM
Z80186-10-O K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other Other 380 0.47 Functional ≤ 10μM
Z80193-4-O L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 12), Other Other 500 0.46 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 430 0.47 Functional ≤ 10μM
Z80322-1-O NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other Other 200 0.49 Functional ≤ 10μM
Z80509-1-O SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 2000 0.42 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 800 0.45 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 470 0.47 Functional ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 2300 0.42 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 410 0.47 Functional ≤ 10μM
Z81024-8-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other Other 510 0.46 Functional ≤ 10μM
Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other Other 812 0.45 Functional ≤ 10μM
Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other Other 1780 0.42 Functional ≤ 10μM
Z81170-5-O LNCaP (Prostate Carcinoma) (cluster #5 Of 5), Other Other 3250 0.40 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 310 0.48 Functional ≤ 10μM
Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 2300 0.42 Functional ≤ 10μM
Z81277-1-O NCI-N417 (cluster #1 Of 2), Other Other 870 0.45 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other Other 2600 0.41 ADME/T ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 1), Other Other 5010 0.39 ADME/T ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 4), Other Other 190 0.50 ADME/T ≤ 10μM
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 3820 0.40 ADME/T ≤ 10μM
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 5500 0.39 ADME/T ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 2070 0.42 ADME/T ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 1820 0.42 ADME/T ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 1), Other Other 3 0.63 ADME/T ≤ 10μM
Z81057-4-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 5), Other Other 370 0.47 ADME/T ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 5300 0.39 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 3300 0.40 Binding ≤ 10μM
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 890 0.45 Functional ≤ 10μM
Z103204 Z103204 A427 890 0.45 Functional ≤ 10μM
Z103205 Z103205 A431 470 0.47 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 10000 0.37 Functional ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 200 0.49 Functional ≤ 10μM
Z80784 Z80784 Col2 (Colon Carcinoma Cells) 1220 0.44 Functional ≤ 10μM
Z80145 Z80145 H69 1800 0.42 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 300 0.48 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 290 0.48 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 5800 0.39 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 210 0.49 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 380 0.47 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1100 0.44 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 500 0.46 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 3250 0.40 Functional ≤ 10μM
Z100501 Z100501 Lu1 (Lung Carcinoma Cells) 80 0.52 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1600 0.43 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 2300 0.42 Functional ≤ 10μM
Z80322 Z80322 NCI-H358 (Lung Carcinama Cells) 200 0.49 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 510 0.46 Functional ≤ 10μM
Z81277 Z81277 NCI-N417 870 0.45 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.4 0.69 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 73 0.53 Functional ≤ 10μM
Z80509 Z80509 SNU-638 (Gastric Carcinoma Cells) 2000 0.42 Functional ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 200 0.49 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 800 0.45 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 2070 0.42 ADME/T ≤ 10μM
Z80784 Z80784 Col2 (Colon Carcinoma Cells) 1820 0.42 ADME/T ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2600 0.41 ADME/T ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 5010 0.39 ADME/T ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 370 0.47 ADME/T ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 2400 0.41 ADME/T ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 190 0.50 ADME/T ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 3 0.63 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 1690 0.43 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive PI3K/AKT Signaling in Cancer
G0 and Early G1
PIP3 activates AKT signaling
Regulation of KIT signaling
Signaling by SCF-KIT

Analogs ( Draw Identity 99% 90% 80% 70% )