Ligand profile

ZINC1602641

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UUB1 Formula C₁₄H₁₂N₄O₃
Tanimoto 0.62
Mol. weight 284.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1602641
UniProt (similar protein)
Q9UUB1
Tanimoto
0.615
Target protein
VK055_2187

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.28 Da
LogP (Crippen) 0.40
H-bond donors 1
H-bond acceptors 6
TPSA 97.71 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 21
Fraction sp³ C 0.21
Formula C₁₄H₁₂N₄O₃

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 97.7
  • −1 ≤ LogP ≤ 5 0.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.3
  • LogP ≤ 5 0.40
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 97.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC=O)c2cc1C
InChI 
InChI=1S/C14H12N4O3/c1-7-5-9-10(6-8(7)2)18(3-4-19)12-11(15-9)13(20)17-14(21)16-12/h4-6H,3H2,1-2H3,(H,17,20,21)
InChIKey 
AUZWNAFEXXLJDA-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)