Ligand profile

ZINC8580591

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UUB1 Formula C₁₅H₁₅N₇O₂S
Tanimoto 0.52
Mol. weight 357.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8580591
UniProt (similar protein)
Q9UUB1
Tanimoto
0.524
Target protein
VK055_2187

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.40 Da
LogP (Crippen) 0.02
H-bond donors 3
H-bond acceptors 7
TPSA 131.05 Ų
Rotatable bonds 3
Aromatic rings 1 / 3
Heavy atoms 25
Fraction sp³ C 0.20
Formula C₁₅H₁₅N₇O₂S

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 131.1
  • −1 ≤ LogP ≤ 5 0.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.4
  • LogP ≤ 5 0.02
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 131.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C/C=N\NC(N)=S)c2cc1C
InChI 
InChI=1S/C15H15N7O2S/c1-7-5-9-10(6-8(7)2)22(4-3-17-21-14(16)25)12-11(18-9)13(23)20-15(24)19-12/h3,5-6H,4H2,1-2H3,(H3,16,21,25)(H,20,23,24)/b17-3-
InChIKey 
KZYGMWRUAAKHGE-YPEHOIGNSA-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)