Ligand profile

ZINC22016655

Virtual-screening candidate from ZINC.

Bound to: VK055_4853 — 2-succinyl-5-enolpyruvyl-6-hydroxy-3- cyclohexene-1-carboxylic-acid synthase

Via homolog UniProt J7HAW4 Formula C₁₁H₁₁Cl₂N₇O₄S
Tanimoto 0.61
Mol. weight 408.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22016655
UniProt (similar protein)
J7HAW4
Tanimoto
0.607
Target protein
VK055_4853

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.23 Da
LogP (Crippen) 1.37
H-bond donors 3
H-bond acceptors 8
TPSA 148.09 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.18
Formula C₁₁H₁₁Cl₂N₇O₄S

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 148.1
  • −1 ≤ LogP ≤ 5 1.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.2
  • LogP ≤ 5 1.37
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 148.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1nc(C)nc(NC(=O)NS(=O)(=O)Nc2nc(Cl)ccc2Cl)n1
InChI 
InChI=1S/C11H11Cl2N7O4S/c1-5-14-9(18-11(15-5)24-2)17-10(21)20-25(22,23)19-8-6(12)3-4-7(13)16-8/h3-4H,1-2H3,(H,16,19)(H2,14,15,17,18,20,21)
InChIKey 
PWTJLTXVSUSDKS-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
1CS
Homolog
J7HAW4

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_4853.

PDB 6

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

Ligand PDB entry

ChEMBL 2

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)