Ligand profile

K6H

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_04518 — Muconolactone Delta-isomerase

Via homolog PDB 3zo7 UniProt Q8G9L0 Formula C₆H₅ClO₄
Mol. weight 176.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K6H
PDB
3zo7
UniProt (similar protein)
Q8G9L0
Target protein
KP13_04518

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 176.55 Da
LogP (Crippen) 0.16
H-bond donors 1
H-bond acceptors 3
TPSA 63.60 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 11
Fraction sp³ C 0.33
Formula C₆H₅ClO₄

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 63.6
  • −1 ≤ LogP ≤ 5 0.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 176.6
  • LogP ≤ 5 0.16
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 63.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1=CC(=O)O[C@H]1[C@@H](C(=O)O)Cl
InChI 
InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/t3-,5+/m1/s1
InChIKey 
KGCZGOVWTWDEQD-WUJLRWPWSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02426

External resources

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