Ligand profile

ZINC71404891

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9DBJ1 Formula C₁₅H₁₀O₆S
Tanimoto 0.69
Mol. weight 318.31 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71404891
UniProt (similar protein)
Q9DBJ1
Tanimoto
0.694
Target protein
KP13_02991

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.31 Da
LogP (Crippen) 1.28
H-bond donors 2
H-bond acceptors 6
TPSA 108.74 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.07
Formula C₁₅H₁₀O₆S

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 108.7
  • −1 ≤ LogP ≤ 5 1.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 318.3
  • LogP ≤ 5 1.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 108.7
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChI 
InChI=1S/C15H10O6S/c1-22(20,21)10-6-9-11(15(19)14(10)18)13(17)8-5-3-2-4-7(8)12(9)16/h2-6,18-19H,1H3
InChIKey 
ARCNBQJZYJTIIV-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
CHEMBL175336
Homolog
Q9DBJ1

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)