Ligand profile

ZINC3875857

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9DBJ1 Formula C₁₄H₈O₇S
Tanimoto 0.71
Mol. weight 320.28 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3875857
UniProt (similar protein)
Q9DBJ1
Tanimoto
0.714
Target protein
KP13_02991

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.28 Da
LogP (Crippen) 1.12
H-bond donors 3
H-bond acceptors 6
TPSA 128.97 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₄H₈O₇S

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 129.0
  • −1 ≤ LogP ≤ 5 1.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.3
  • LogP ≤ 5 1.12
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 129.0
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 
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
InChI 
InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
InChIKey 
JKYKXTRKURYNGW-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)