Ligand profile

6QL

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

Bound to: VK055_3391 — acetolactate synthase, large subunit, biosynthetic type

Via homolog PDB 5k3s UniProt P17597 Formula C₁₉H₁₈N₄O₈
Mol. weight 430.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6QL
PDB
5k3s
UniProt (similar protein)
P17597
Target protein
VK055_3391

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.37 Da
LogP (Crippen) 2.58
H-bond donors 1
H-bond acceptors 11
TPSA 144.24 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.21
Formula C₁₉H₁₈N₄O₈

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 144.2
  • −1 ≤ LogP ≤ 5 2.58
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 430.4
  • LogP ≤ 5 2.58
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 144.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC)OC
InChI 
InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)
InChIKey 
RYVIXQCRCQLFCM-UHFFFAOYSA-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
PF00205' 'PF02775' 'PF02776

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_3391.

PDB 21

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

Ligand PDB entry

ChEMBL 36

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)