Ligand profile

ZINC1100714

Virtual-screening candidate from ZINC.

Bound to: KP13_04610 — 2-hydroxy-6-oxononadienedioate/2-hydroxy-6- oxononatrienedioate hydrolase

Via homolog UniProt P9WNH5 Formula C₁₂H₆Cl₄O₄S
Tanimoto 0.70
Mol. weight 388.06 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1100714
UniProt (similar protein)
P9WNH5
Tanimoto
0.696
Target protein
KP13_04610

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.06 Da
LogP (Crippen) 4.54
H-bond donors 2
H-bond acceptors 4
TPSA 74.60 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₂H₆Cl₄O₄S

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 74.6
  • −1 ≤ LogP ≤ 5 4.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.1
  • LogP ≤ 5 4.54
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1
InChI 
InChI=1S/C12H6Cl4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
InChIKey 
YYDJTJGFHTVGGF-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
6OR
Homolog
P9WNH5

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_04610.

PDB 23

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)