UCSF

ZINC01531790

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 18 No

Popular Name: beta-Lapachone beta-Lapachone

Find On: PubMed — Wikipedia — Google

CAS Number: 4707-32-8

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) 2.95 8.03 -10.63 0 3 0 43 242.274 0 ↓

Vendor Notes

Note Type Comments Provided By
Target Topoisomerase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KD4DL-1-E Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.42 Binding ≤ 10μM
Z101879-1-O Leptomonas Seymouri (cluster #1 Of 1), Other Other 400 0.50 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.40 Functional ≤ 10μM
Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 210 0.52 Functional ≤ 10μM
Z80002-2-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 800 0.47 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 7 0.63 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 1650 0.45 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 9960 0.39 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1130 0.46 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4210 0.42 Functional ≤ 10μM
Z80980-1-O HOS (Osteosarcoma Cells) (cluster #1 Of 2), Other Other 1400 0.46 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1800 0.45 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 250 0.51 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 2100 0.44 ADME/T ≤ 10μM
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other Other 270 0.51 ADME/T ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 700 0.48 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KD4DL_HUMAN B2RXH2 Lysine-specific Demethylase 4D-like, Human 3000 0.43 Binding ≤ 10μM
Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 800 0.47 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1500 0.45 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 7.4 0.63 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1650 0.45 Functional ≤ 10μM
Z80980 Z80980 HOS (Osteosarcoma Cells) 1400 0.46 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1000 0.47 Functional ≤ 10μM
Z101879 Z101879 Leptomonas Seymouri 400 0.50 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 800 0.47 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 250 0.51 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1130 0.46 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.42 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 210 0.52 Functional ≤ 10μM
Z80901 Z80901 HaCaT (Keratinocytes) 700 0.48 ADME/T ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 270 0.51 ADME/T ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 2100 0.44 ADME/T ≤ 10μM

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