UCSF

ZINC13678285

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 23 Yes

Popular Name: 10-ethyl-8-(4-pyridyl)isothiazolo[5,4-b]quinolizine-3,4-dione 10-ethyl-8-(4-pyridyl)isothiazol…

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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) 2.87 7.55 -24.29 1 5 0 67 323.377 2 ↓
Lo Low (pH 4.5-6) 2.87 7.82 -68.96 2 5 1 68 324.385 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 400 0.39 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 400 0.39 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 8100 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 400 0.39 Binding ≤ 1μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 400 0.39 Binding ≤ 1μM
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 400 0.39 Binding ≤ 10μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 400 0.39 Binding ≤ 10μM
PARC_STAAU P0C1U9 Topoisomerase IV Subunit A, Staau 8100 0.31 Binding ≤ 10μM

Rings

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

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