Ligand profile

ZINC101360755

Virtual-screening candidate from ZINC.

Bound to: KP13_02160 — Phosphoglycerate kinase

Via homolog UniProt Q4GZG4 Formula C₁₉H₁₅ClN₂O₅
Tanimoto 1.00
Mol. weight 386.79 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC101360755
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 386.79 Da
LogP (Crippen) 2.65
H-bond donors 0
H-bond acceptors 6
TPSA 77.43 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 27
Fraction sp³ C 0.21
Formula C₁₉H₁₅ClN₂O₅

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 77.4
  • −1 ≤ LogP ≤ 5 2.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 386.8
  • LogP ≤ 5 2.65
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 77.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(OC)c(N2C(=O)[C@H]3C(c4ccccc4Cl)=NO[C@H]3C2=O)c1
InChI 
InChI=1S/C19H15ClN2O5/c1-25-10-7-8-14(26-2)13(9-10)22-18(23)15-16(21-27-17(15)19(22)24)11-5-3-4-6-12(11)20/h3-9,15,17H,1-2H3/t15-,17+/m0/s1
InChIKey 
AVMJNCJSYBFURN-DOTOQJQBSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1433062
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)