Ligand profile

ZINC45070868

Virtual-screening candidate from ZINC.

Bound to: KP13_05272 — putative isomerase

Via homolog UniProt Q51792 Formula C₁₂H₈O₄
Tanimoto 0.52
Mol. weight 216.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC45070868
UniProt (similar protein)
Q51792
Tanimoto
0.520
Target protein
KP13_05272

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.19 Da
LogP (Crippen) 2.24
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₂H₈O₄

Drug-likeness

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

Permeability proxy High

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 74.6
  • −1 ≤ LogP ≤ 5 2.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.2
  • LogP ≤ 5 2.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccc2c(C(=O)O)cccc12
InChI 
InChI=1S/C12H8O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKey 
DFFZOPXDTCDZDP-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
3HA
Homolog
Q51792

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_05272.

PDB 5

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)