UCSF

ZINC28758109

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 17 No

Popular Name: (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(sulfanylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-ca (2S,5R,6S)-3,3-dimethyl-4,4,7-tr…

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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) -1.96 -0.15 -51.56 0 6 -1 95 278.331 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BLA1-1-B Beta-lactamase L1 (cluster #1 Of 3), Bacterial Bacteria 100 0.58 Binding ≤ 10μM
BLAB-1-B Beta-lactamase (cluster #1 Of 2), Bacterial Bacteria 1400 0.48 Binding ≤ 10μM
BLAT-3-B Beta-lactamase TEM (cluster #3 Of 4), Bacterial Bacteria 6800 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BLA1_STEMA P52700 Beta-lactamase L1, Stema 100 0.58 Binding ≤ 1μM
BLAB_BACCE P14488 Beta-lactamase 2, Bacce 1400 0.48 Binding ≤ 10μM
BLA1_STEMA P52700 Beta-lactamase L1, Stema 100 0.58 Binding ≤ 10μM
BLAT_ECOLX P62593 Beta-lactamase TEM, Ecolx 6800 0.43 Binding ≤ 10μM

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