Ligand profile

ZINC183135

Virtual-screening candidate from ZINC.

Bound to: KP13_03143 — putative chaperone protein

Via homolog UniProt Q66ET0 Formula C₁₃H₁₂N₂O₅
Tanimoto 0.73
Mol. weight 276.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC183135
UniProt (similar protein)
Q66ET0
Tanimoto
0.732
Target protein
KP13_03143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.25 Da
LogP (Crippen) 2.13
H-bond donors 1
H-bond acceptors 5
TPSA 94.61 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.15
Formula C₁₃H₁₂N₂O₅

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 94.6
  • −1 ≤ LogP ≤ 5 2.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.2
  • LogP ≤ 5 2.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 94.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChI 
InChI=1S/C13H12N2O5/c1-19-10-4-2-9(3-5-10)8-14-13(16)11-6-7-12(20-11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKey 
UZCSGUXZTYSOQS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1452612
Homolog
Q66ET0

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_03143.

PDB 1

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

Ligand PDB entry

ChEMBL 11

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)