Ligand profile

ZINC71257140

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₅H₂₃NO₈
Tanimoto 0.71
Mol. weight 345.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71257140
UniProt (similar protein)
Q03555
Tanimoto
0.714
Target protein
VK055_2565

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 345.35 Da
LogP (Crippen) -0.55
H-bond donors 1
H-bond acceptors 7
TPSA 111.60 Ų
Rotatable bonds 15
Aromatic rings 0 / 1
Heavy atoms 24
Fraction sp³ C 0.67
Formula C₁₅H₂₃NO₈

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 111.6
  • −1 ≤ LogP ≤ 5 -0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 345.3
  • LogP ≤ 5 -0.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 111.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C15H23NO8/c17-13-1-2-14(18)16(13)4-6-22-8-10-24-12-11-23-9-7-21-5-3-15(19)20/h1-2H,3-12H2,(H,19,20)
InChIKey 
BTFZSOVKVDCKQD-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
3F8
Homolog
Q03555

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_2565.

PDB 10

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)