Ligand profile

ZINC3775294

Virtual-screening candidate from ZINC.

Bound to: VK055_3490 — phosphopantothenoylcysteine decarboxylase / phosphopantothenate--cysteine ligase

Via homolog UniProt A0QWT2 Formula C₁₃H₁₀O₇
Tanimoto 0.66
Mol. weight 278.22 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3775294
UniProt (similar protein)
A0QWT2
Tanimoto
0.655
Target protein
VK055_3490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 278.22 Da
LogP (Crippen) 1.15
H-bond donors 6
H-bond acceptors 7
TPSA 138.45 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₃H₁₀O₇

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 138.5
  • −1 ≤ LogP ≤ 5 1.15
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 278.2
  • LogP ≤ 5 1.15
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 138.5
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
InChI 
InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H
InChIKey 
XEDWWPGWIXPVRQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
N9N
Homolog
A0QWT2

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_3490.

PDB 3

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)