Ligand profile

SR3

Ligand co-crystallized with this exact protein (Protein Data Bank).

Bound to: KP13_06703 — Carbepenem-hydrolyzing beta-lactamase KPC2

Direct evidence PDB 3rxw UniProt Q9F663 Formula C₁₀H₁₆N₂O₈S
Mol. weight 324.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SR3
PDB
3rxw
UniProt (this protein)
Q9F663
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.31 Da
LogP (Crippen) -1.52
H-bond donors 6
H-bond acceptors 8
TPSA 176.25 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.40
Formula C₁₀H₁₆N₂O₈S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 176.2
  • −1 ≤ LogP ≤ 5 -1.52
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 324.3
  • LogP ≤ 5 -1.52
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 176.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@]([C@H](C(=O)O)N/C=C/C=O)(C(=O)OCC(=O)N)S(O)O
InChI 
InChI=1S/C10H15N2O8S/c1-10(21(18)19,9(17)20-5-6(11)14)7(8(15)16)12-3-2-4-13/h2-4,7,12,18-19H,5H2,1H3,(H2,11,14)(H,15,16)/b3-2+/t7-,10+/m0/s1
InChIKey 
HFBRHHSKDATLTQ-SSWUGZLXSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
PF00144' 'PF13354

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_06703.

PDB 35

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)