UCSF

ZINC01587127

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 27 Yes

Popular Name: (4S)-9-Amino-4-ethyl-4-hydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione; 10-Aminocamptothecin; 1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 9-amino-4-ethyl-4-hydroxy-, (S)-; 9-amino-20(S)-camptothecin; 9-amin (4S)-9-Amino-4-ethyl-4-hydroxy-1…

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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) 1.08 -3.96 -13.12 3 7 0 107 363.373 1 ↓
Lo Low (pH 4.5-6) 1.08 -3.91 -41.37 4 7 1 108 364.381 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0074256A1; EP0436653A1; EP0565621A1; EP0565621B1; EP0646117A1; EP0663914A1; EP0785772A1; EP0963988A2; EP0969720A2; EP1003516A1; EP1020468A2; EP1020468A3; US4473692; US4545880; US4981968; US5122526; US5162532; US5191082; US5200524; US5212317; US5227380 IBM Patent Data

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 140 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 140 0.36 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 140 0.36 Binding ≤ 10μM

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