Ligand profile

CHEMBL6461

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01389 — Beta-lactamase OXA-9

Via homolog UniProt P13661 Formula C₁₀H₉N₂NaO₅S
pchembl 7.00 ~100.0 nM
Mol. weight 292.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6461
UniProt (similar protein)
P13661
pchembl
7.000 (~100.0 nM)
Target protein
KP13_01389

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 292.25 Da
LogP (Crippen) -5.07
H-bond donors 0
H-bond acceptors 6
TPSA 118.37 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.50
Formula C₁₀H₉N₂NaO₅S

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 118.4
  • −1 ≤ LogP ≤ 5 -5.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 292.2
  • LogP ≤ 5 -5.07
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 118.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChI 
InChI=1S/C10H10N2O5S.Na/c1-10(3-2-4-11)8(9(14)15)12-6(13)5-7(12)18(10,16)17;/h2-3,7-8H,5H2,1H3,(H,14,15);/q;+1/p-1/b3-2+;/t7-,8+,10+;/m1./s1
InChIKey 
DRNHQKOSAXWVCX-LSTOSFGNSA-M

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00905

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_01389.

PDB 6

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

Ligand PDB entry

ChEMBL 1

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

Compound Potency (pchembl)

ZINC 48

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

Compound Similarity (Tanimoto)