Ligand profile

ZINC1710961

Virtual-screening candidate from ZINC.

Bound to: VK055_3890 — dihydropteroate synthase

Via homolog UniProt D2UDM3 Formula C₁₄H₁₂N₂O₂
Tanimoto 0.68
Mol. weight 240.26 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1710961
UniProt (similar protein)
D2UDM3
Tanimoto
0.684
Target protein
VK055_3890

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.26 Da
LogP (Crippen) 1.92
H-bond donors 2
H-bond acceptors 4
TPSA 86.18 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₄H₁₂N₂O₂

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 86.2
  • −1 ≤ LogP ≤ 5 1.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 1.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 86.2
PAINS Alert

Matches PAINS filter: imine_one_A(321). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccc(C(=O)C(=O)c2ccc(N)cc2)cc1
InChI 
InChI=1S/C14H12N2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H,15-16H2
InChIKey 
TYWAOIBYSDORAH-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
PAB
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)