Ligand profile

6QT

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

Bound to: VK055_0984 — hypothetical protein

Via homolog PDB 5k6a UniProt O76290 Formula C₁₅H₁₂O₄
Mol. weight 256.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6QT
PDB
5k6a
UniProt (similar protein)
O76290
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.26 Da
LogP (Crippen) 2.80
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.13
Formula C₁₅H₁₂O₄

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 66.8
  • −1 ≤ LogP ≤ 5 2.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.3
  • LogP ≤ 5 2.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)O)[C@H]2CC(=O)c3cc(ccc3O2)O
InChI 
InChI=1S/C15H12O4/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-7,15-17H,8H2/t15-/m1/s1
InChIKey 
FTDCCBIDVVGONG-OAHLLOKOSA-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
PF13561

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_0984.

PDB 92

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

Ligand PDB entry

ChEMBL 35

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)