UCSF

ZINC13563629

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 16 Yes

Popular Name: methyl (2-oxo-2H-1,4-benzoxazin-3(4H)-ylidene)acetate methyl (2-oxo-2H-1,4-benzoxazin-…

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Other Names:

MFCD01551132

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) 1.56 5.93 -10.54 0 5 0 69 219.196 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MENB-1-B 1,4-Dihydroxy-2-naphthoyl-CoA Synthase (cluster #1 Of 1), Bacterial Bacteria 9100 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MENB_MYCTU O06414 1,4-Dihydroxy-2-naphthoyl-CoA Synthase, Myctu 10000 0.44 Binding ≤ 10μM

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