UCSF

ZINC49552078

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 23 Yes

Popular Name: (3S)-5-isothiazol-5-yl-N-methyl-3-(2-thienyl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine (3S)-5-isothiazol-5-yl-N-methyl-…

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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) 2.98 4.37 -11.19 1 5 0 63 339.449 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-1-B Glutamate Racemase (cluster #1 Of 2), Bacterial Bacteria 1100 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURI_HELPJ Q9ZLT0 Glutamate Racemase, Helpj 1100 0.36 Binding ≤ 10μM

Rings

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

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