UCSF

ZINC00001087

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 26 Yes

Popular Name: Camptothecin Camptothecin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 31456-25-4 , 7689-03-4

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) 2.03 6.74 -12.85 1 6 0 81 348.358 1 ↓

Activity (Go SEA)

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
Z80012-1-O A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other Other 29 0.41 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 102 0.38 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 35 0.40 Functional ≤ 10μM
Z80751-1-O Caov-3 Cell Line (cluster #1 Of 1), Other Other 32 0.40 Functional ≤ 10μM
Z80930-1-O HEC-1B Cell Line (cluster #1 Of 1), Other Other 60 0.39 Functional ≤ 10μM
Z81080-1-O KATO-III Cell Line (cluster #1 Of 1), Other Other 448 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1400 0.32 Binding ≤ 10μM
Z80012 Z80012 A 172 (Glioblastoma Cells) 29 0.41 Functional ≤ 10μM
Z80751 Z80751 Caov-3 Cell Line 32 0.40 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 102 0.38 Functional ≤ 10μM
Z80930 Z80930 HEC-1B Cell Line 60 0.39 Functional ≤ 10μM
Z81080 Z81080 KATO-III Cell Line 448 0.34 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 35 0.40 Functional ≤ 10μM

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