Ligand profile

ZINC43214974

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UUB1 Formula C₁₈H₂₃N₅O₄
Tanimoto 0.61
Mol. weight 373.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43214974
UniProt (similar protein)
Q9UUB1
Tanimoto
0.607
Target protein
VK055_2187

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.41 Da
LogP (Crippen) -0.51
H-bond donors 3
H-bond acceptors 8
TPSA 124.34 Ų
Rotatable bonds 7
Aromatic rings 1 / 3
Heavy atoms 27
Fraction sp³ C 0.44
Formula C₁₈H₂₃N₅O₄

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 124.3
  • −1 ≤ LogP ≤ 5 -0.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.4
  • LogP ≤ 5 -0.51
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 124.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(CCO)CCO)c2cc1C
InChI 
InChI=1S/C18H23N5O4/c1-11-9-13-14(10-12(11)2)23(4-3-22(5-7-24)6-8-25)16-15(19-13)17(26)21-18(27)20-16/h9-10,24-25H,3-8H2,1-2H3,(H,21,26,27)
InChIKey 
BJTUJKABPAQQHJ-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)