UCSF

ZINC49573638

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 23 Yes

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

Find On: PubMed — Wikipedia — Google

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) 2.34 3.56 -12.73 1 6 0 76 323.381 3 ↓
Lo Low (pH 4.5-6) 2.34 4.43 -38.6 2 6 1 77 324.389 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 8700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURI_HELPJ Q9ZLT0 Glutamate Racemase, Helpj 8700 0.31 Binding ≤ 10μM

Rings

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

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