Ligand profile

0JB

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03128 — Beta-lactamase CTX-M-2

Via homolog PDB 4de0 UniProt Q9L5C8 Formula C₁₅H₁₁N₇O
Mol. weight 305.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0JB
PDB
4de0
UniProt (similar protein)
Q9L5C8
Target protein
KP13_03128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.30 Da
LogP (Crippen) 2.00
H-bond donors 3
H-bond acceptors 5
TPSA 112.24 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 23
Fraction sp³ C 0.00
Formula C₁₅H₁₁N₇O

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 112.2
  • −1 ≤ LogP ≤ 5 2.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 305.3
  • LogP ≤ 5 2.00
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 112.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)NC(=O)c2cccc3c2[nH]cn3)c4[nH]nnn4
InChI 
InChI=1S/C15H11N7O/c23-15(11-5-2-6-12-13(11)17-8-16-12)18-10-4-1-3-9(7-10)14-19-21-22-20-14/h1-8H,(H,16,17)(H,18,23)(H,19,20,21,22)
InChIKey 
OUXPKPPPOPWHCW-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
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_03128.

PDB 51

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

Ligand PDB entry

ChEMBL 6

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)