Ligand profile

ZINC391159

Virtual-screening candidate from ZINC.

Bound to: VK055_2187 — 6,7-dimethyl-8-ribityllumazine synthase

Via homolog UniProt Q9UUB1 Formula C₁₃H₁₂N₄O₂
Tanimoto 0.56
Mol. weight 256.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC391159
UniProt (similar protein)
Q9UUB1
Tanimoto
0.560
Target protein
VK055_2187

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.26 Da
LogP (Crippen) 0.74
H-bond donors 1
H-bond acceptors 5
TPSA 80.64 Ų
Rotatable bonds 0
Aromatic rings 1 / 3
Heavy atoms 19
Fraction sp³ C 0.23
Formula C₁₃H₁₂N₄O₂

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 80.6
  • −1 ≤ LogP ≤ 5 0.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.3
  • LogP ≤ 5 0.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 80.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C
InChI 
InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)
InChIKey 
KPDQZGKJTJRBGU-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
RBF
Homolog
Q9UUB1

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_2187.

PDB 8

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)