UCSF

ZINC03799478

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 24 Yes

Popular Name: DNC000057 DNC000057

Find On: PubMed — Wikipedia — Google

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) 4.03 -4.69 -10.2 4 4 0 71 315.376 3 ↓

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 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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 1000 0.35 Binding ≤ 1μM
TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 1000 0.35 Binding ≤ 1μM
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 1000 0.35 Binding ≤ 10μM
TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 1000 0.35 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 40 0.43 Functional ≤ 10μM
Z80063 Z80063 CCRF S-180 30 0.44 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 1600 0.34 Functional ≤ 10μM
Z80084 Z80084 CEM-VLB (Vinblastine-resistant T-cell Leukemia Cells) 3790 0.32 Functional ≤ 10μM
Z80085 Z80085 CEM-VM1 (Etoposide-resistant T-cell Leukemia Cells) 1600 0.34 Functional ≤ 10μM
Z80117 Z80117 DC3F/AD-II 54 0.42 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1400 0.34 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 25 0.44 Functional ≤ 10μM
Z80967 Z80967 Hone-1 Cell Line 310 0.38 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 880 0.35 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 16 0.45 Functional ≤ 10μM
Z100745 Z100745 MX1 (Breast Carcinoma Cells) 3.5 0.49 Functional ≤ 10μM
Z80555 Z80555 TSGH 450 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G0 and Early G1

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

No pre-computed analogs available. Try a structural similarity search.