UCSF

ZINC13678287

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 25 Yes

Popular Name: 8-(2,6-dimethyl-4-pyridyl)-10-ethyl-isothiazolo[5,4-b]quinolizine-3,4-dione 8-(2,6-dimethyl-4-pyridyl)-10-et…

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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) 3.75 8.76 -23.98 1 5 0 67 351.431 2 ↓
Lo Low (pH 4.5-6) 3.75 9 -62.07 2 5 1 68 352.439 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 200 0.38 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 6300 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 200 0.38 Binding ≤ 1μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 200 0.38 Binding ≤ 1μM
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 200 0.38 Binding ≤ 10μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 200 0.38 Binding ≤ 10μM
PARC_STAAU P0C1U9 Topoisomerase IV Subunit A, Staau 6300 0.29 Binding ≤ 10μM

Rings

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

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