Ligand profile

ZINC4894268

Virtual-screening candidate from ZINC.

Bound to: KP13_02160 — Phosphoglycerate kinase

Via homolog UniProt Q4GZG4 Formula C₁₉H₂₄N₂O₄S
Tanimoto 1.00
Mol. weight 376.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4894268
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 376.48 Da
LogP (Crippen) 3.11
H-bond donors 3
H-bond acceptors 4
TPSA 109.49 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 26
Fraction sp³ C 0.53
Formula C₁₉H₂₄N₂O₄S

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 109.5
  • −1 ≤ LogP ≤ 5 3.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.5
  • LogP ≤ 5 3.11
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 109.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCCCC2
InChI 
InChI=1S/C19H24N2O4S/c20-16(22)15-13-9-3-1-2-4-10-14(13)26-18(15)21-17(23)11-7-5-6-8-12(11)19(24)25/h5-6,11-12H,1-4,7-10H2,(H2,20,22)(H,21,23)(H,24,25)/t11-,12+/m0/s1
InChIKey 
DIBZRFNZKOOPEM-NWDGAFQWSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1556121
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)