UCSF

ZINC28759437

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Substance Information

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

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

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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) -2.91 -4.09 -56.66 1 7 -1 115 262.263 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 5800 0.43 Binding ≤ 10μM
BLAT-3-B Beta-lactamase TEM (cluster #3 Of 4), Bacterial Bacteria 8000 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 10000 0.41 Binding ≤ 10μM
BLAT_ECOLX P62593 Beta-lactamase TEM, Ecolx 8000 0.42 Binding ≤ 10μM

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