UCSF

ZINC28758382

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Substance Information

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

Popular Name: (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(sulfanylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-ca (2S,5R,6R)-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 -0.82 -51.97 0 6 -1 95 278.331 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 7500 0.42 Binding ≤ 10μM
BLA1-1-B Beta-lactamase L1 (cluster #1 Of 3), Bacterial Bacteria 300 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BLA1_STEMA P52700 Beta-lactamase L1, Stema 300 0.54 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 7500 0.42 Binding ≤ 10μM
BLA1_STEMA P52700 Beta-lactamase L1, Stema 300 0.54 Binding ≤ 10μM

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