Ligand profile

ZINC1713880

Virtual-screening candidate from ZINC.

Bound to: KP13_02991 — 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase

Via homolog UniProt P18669 Formula C₁₄H₈O₃
Tanimoto 0.74
Mol. weight 224.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1713880
UniProt (similar protein)
P18669
Tanimoto
0.739
Target protein
KP13_02991

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.21 Da
LogP (Crippen) 2.31
H-bond donors 0
H-bond acceptors 3
TPSA 47.28 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₄H₈O₃

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 47.3
  • −1 ≤ LogP ≤ 5 2.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.2
  • LogP ≤ 5 2.31
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 47.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1oc2ccccc2c(=O)c2ccccc12
InChI 
InChI=1S/C14H8O3/c15-13-9-5-1-2-6-10(9)14(16)17-12-8-4-3-7-11(12)13/h1-8H
InChIKey 
YOKBSFKAGIUKJN-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
CHEMBL186784
Homolog
P18669

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_02991.

PDB 9

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

Ligand PDB entry

ChEMBL 27

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)