Ligand profile

ZINC4783172

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9DBJ1 Formula C₂₈H₁₄O₈
Tanimoto 0.70
Mol. weight 478.41 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4783172
UniProt (similar protein)
Q9DBJ1
Tanimoto
0.700
Target protein
KP13_02991

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.41 Da
LogP (Crippen) 3.73
H-bond donors 4
H-bond acceptors 8
TPSA 149.20 Ų
Rotatable bonds 1
Aromatic rings 4 / 6
Heavy atoms 36
Fraction sp³ C 0.00
Formula C₂₈H₁₄O₈

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 149.2
  • −1 ≤ LogP ≤ 5 3.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 478.4
  • LogP ≤ 5 3.73
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 149.2
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=C1c2ccc(-c3ccc4c(c3)C(=O)c3c(ccc(O)c3O)C4=O)cc2C(=O)c2c1ccc(O)c2O
InChI 
InChI=1S/C28H14O8/c29-19-7-5-15-21(27(19)35)25(33)17-9-11(1-3-13(17)23(15)31)12-2-4-14-18(10-12)26(34)22-16(24(14)32)6-8-20(30)28(22)36/h1-10,29-30,35-36H
InChIKey 
ZUDQTYYYECELEH-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
CHEMBL55814
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)