Ligand profile

ZINC407263

Virtual-screening candidate from ZINC.

Bound to: VK055_3078 — isocitrate lyase

Via homolog UniProt P9WKK6 Formula C₁₈H₁₆O₆
Tanimoto 1.00
Mol. weight 328.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC407263
UniProt (similar protein)
P9WKK6
Tanimoto
1.000
Target protein
VK055_3078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.32 Da
LogP (Crippen) 3.64
H-bond donors 1
H-bond acceptors 6
TPSA 89.88 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.22
Formula C₁₈H₁₆O₆

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 89.9
  • −1 ≤ LogP ≤ 5 3.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.3
  • LogP ≤ 5 3.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 89.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1ccc(CC(=O)c2oc3cc(O)ccc3c2C)o1
InChI 
InChI=1S/C18H16O6/c1-3-22-18(21)15-7-5-12(23-15)9-14(20)17-10(2)13-6-4-11(19)8-16(13)24-17/h4-8,19H,3,9H2,1-2H3
InChIKey 
QLROMLCJNZEAIL-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
CHEMBL1497581
Homolog
P9WKK6

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_3078.

PDB 9

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

Ligand PDB entry

ChEMBL 7

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)