Ligand profile

1TJ

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

Bound to: VK055_1110 — short chain dehydrogenase family protein

Via homolog PDB 4kwi UniProt Q9ZGC1 Formula C₁₉H₁₂O₅
Mol. weight 320.30 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
1TJ
PDB
4kwi
UniProt (similar protein)
Q9ZGC1
Target protein
VK055_1110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.30 Da
LogP (Crippen) 2.36
H-bond donors 2
H-bond acceptors 5
TPSA 91.67 Ų
Rotatable bonds 0
Aromatic rings 2 / 4
Heavy atoms 24
Fraction sp³ C 0.11
Formula C₁₉H₁₂O₅

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 91.7
  • −1 ≤ LogP ≤ 5 2.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.3
  • LogP ≤ 5 2.36
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 91.7
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(c(c1)O)C3=C(C(=O)C2)C(=O)c4c(cccc4O)C3=O
InChI 
InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-6,20-21H,7H2,1H3
InChIKey 
DFEGERWDHVCALR-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
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_1110.

PDB 8

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

Ligand PDB entry

ChEMBL 1

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)