UCSF

ZINC37866089

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2009 27 Yes

Popular Name: 9-Aminocamptothecin 9-Aminocamptothecin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 91421-43-1 , [91421-43-1]

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) 1.77 4.71 -13.32 3 7 0 107 363.373 1 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

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 840 0.32 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.28 Binding ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 7 0.42 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 7 0.42 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 13 0.41 Functional ≤ 10μM
Z80898-1-O NCI-H928 (cluster #1 Of 1), Other Other 8 0.42 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 4 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 110 0.36 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1800 0.30 Binding ≤ 10μM
Z80099 Z80099 COLO 205 (Colon Adenocarcinoma Cells) 6.6 0.42 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 3.5 0.44 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 7.4 0.42 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 12 0.41 Functional ≤ 10μM
Z80898 Z80898 NCI-H928 7.9 0.42 Functional ≤ 10μM

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