Ligand profile

K2Q

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

Bound to: VK055_3709 — shikimate kinase family protein

Via homolog PDB 4bqs UniProt P9WPY3 Formula C₁₀H₁₂O₅
Mol. weight 212.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K2Q
PDB
4bqs
UniProt (similar protein)
P9WPY3
Target protein
VK055_3709

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.20 Da
LogP (Crippen) -0.55
H-bond donors 3
H-bond acceptors 4
TPSA 86.99 Ų
Rotatable bonds 1
Aromatic rings 0 / 2
Heavy atoms 15
Fraction sp³ C 0.50
Formula C₁₀H₁₂O₅

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 87.0
  • −1 ≤ LogP ≤ 5 -0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.2
  • LogP ≤ 5 -0.55
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 87.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1C=C[C@]2(C=C(C[C@H]([C@@H]2O)O1)C(=O)O)O
InChI 
InChI=1S/C10H12O5/c11-8-7-4-6(9(12)13)5-10(8,14)2-1-3-15-7/h1-2,5,7-8,11,14H,3-4H2,(H,12,13)/t7-,8+,10-/m1/s1
InChIKey 
RGHXALVTPJSFBL-KHQFGBGNSA-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
PF01202

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_3709.

PDB 6

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

Ligand PDB entry

ChEMBL 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)