UCSF

ZINC28758758

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 15 No

Popular Name: (2S,5R,6S)-3,3-dimethyl-7-oxo-6-(sulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic (2S,5R,6S)-3,3-dimethyl-7-oxo-6-…

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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) -0.84 2.92 -50.5 0 4 -1 60 246.333 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-5-B Beta-lactamase (cluster #5 Of 6), Bacterial Bacteria 100 0.65 Binding ≤ 10μM
BLAB-1-B Beta-lactamase (cluster #1 Of 2), Bacterial Bacteria 2900 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 100 0.65 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 100 0.65 Binding ≤ 10μM
BLAB_BACCE P14488 Beta-lactamase 2, Bacce 2900 0.52 Binding ≤ 10μM

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