Ligand profile

ZINC49581155

Virtual-screening candidate from ZINC.

Bound to: KP13_02160 — Phosphoglycerate kinase

Via homolog UniProt Q4GZG4 Formula C₁₄H₂₂N₂O₃
Tanimoto 1.00
Mol. weight 266.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC49581155
UniProt (similar protein)
Q4GZG4
Tanimoto
1.000
Target protein
KP13_02160

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 266.34 Da
LogP (Crippen) 1.20
H-bond donors 0
H-bond acceptors 5
TPSA 49.85 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.43
Formula C₁₄H₂₂N₂O₃

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 49.9
  • −1 ≤ LogP ≤ 5 1.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 266.3
  • LogP ≤ 5 1.20
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 49.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)/C(C(C)=O)=C(\C=C\C=C\N(C)C)N(C)C
InChI 
InChI=1S/C14H22N2O3/c1-11(17)13(14(18)19-6)12(16(4)5)9-7-8-10-15(2)3/h7-10H,1-6H3/b9-7+,10-8+,13-12+
InChIKey 
QIZSJBGQZUQFGB-WDQBXNQQSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1548829
Homolog
Q4GZG4

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_02160.

PDB 3

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

Ligand PDB entry

ChEMBL 100

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)