Ligand profile

J01

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q670S6 Formula C₈H₉NO₅
pchembl 7.44 ~36.3 nM
Mol. weight 199.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
J01
UniProt (similar protein)
Q670S6
pchembl
7.440 (~36.3 nM)
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 199.16 Da
LogP (Crippen) -1.10
H-bond donors 2
H-bond acceptors 4
TPSA 87.07 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 14
Fraction sp³ C 0.50
Formula C₈H₉NO₅

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 87.1
  • −1 ≤ LogP ≤ 5 -1.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 199.2
  • LogP ≤ 5 -1.10
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 87.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O
InChI 
InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
InChIKey 
HZZVJAQRINQKSD-PBFISZAISA-N

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
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 36

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

Ligand PDB entry

ChEMBL 99

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)