Ligand profile

ZINC1566233

Virtual-screening candidate from ZINC.

Bound to: VK055_4128 — fructose-bisphosphate aldolase, class II

Via homolog UniProt P9WQA3 Formula C₁₉H₁₄O₅
Tanimoto 1.00
Mol. weight 322.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1566233
UniProt (similar protein)
P9WQA3
Tanimoto
1.000
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.32 Da
LogP (Crippen) 3.79
H-bond donors 1
H-bond acceptors 4
TPSA 76.74 Ų
Rotatable bonds 1
Aromatic rings 3 / 4
Heavy atoms 24
Fraction sp³ C 0.16
Formula C₁₉H₁₄O₅

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 76.7
  • −1 ≤ LogP ≤ 5 3.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 322.3
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 76.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)Oc2cc3oc(C(=O)O)cc(=O)c3cc2-c2ccccc21
InChI 
InChI=1S/C19H14O5/c1-19(2)13-6-4-3-5-10(13)11-7-12-14(20)8-17(18(21)22)23-15(12)9-16(11)24-19/h3-9H,1-2H3,(H,21,22)
InChIKey 
AYXKVDRDWWQQTD-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
CHEMBL2144387
Homolog
P9WQA3

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4128.

PDB 8

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

Ligand PDB entry

ChEMBL 62

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)