Ligand profile

ZINC142395

Virtual-screening candidate from ZINC.

Bound to: VK055_3890 — dihydropteroate synthase

Via homolog UniProt D2UDM3 Formula C₁₅H₁₁NO
Tanimoto 0.70
Mol. weight 221.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC142395
UniProt (similar protein)
D2UDM3
Tanimoto
0.700
Target protein
VK055_3890

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.26 Da
LogP (Crippen) 3.40
H-bond donors 1
H-bond acceptors 1
TPSA 32.86 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₅H₁₁NO

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 32.9
  • −1 ≤ LogP ≤ 5 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.3
  • LogP ≤ 5 3.40
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 32.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccccc1)c1cc2ccccc2[nH]1
InChI 
InChI=1S/C15H11NO/c17-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)16-14/h1-10,16H
InChIKey 
RLGAYEJPGHIHIB-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
ICB
Homolog
D2UDM3

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_3890.

PDB 49

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

Ligand PDB entry

ChEMBL 25

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)