Ligand profile

ZINC5011745

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UUB1 Formula C₁₇H₂₀N₄O₇
Tanimoto 0.64
Mol. weight 392.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5011745
UniProt (similar protein)
Q9UUB1
Tanimoto
0.643
Target protein
VK055_2187

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 392.37 Da
LogP (Crippen) -2.49
H-bond donors 5
H-bond acceptors 9
TPSA 175.61 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 28
Fraction sp³ C 0.41
Formula C₁₇H₂₀N₄O₇

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 175.6
  • −1 ≤ LogP ≤ 5 -2.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 392.4
  • LogP ≤ 5 -2.49
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 175.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(cc1C)[n+]([O-])c1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)CO
InChI 
InChI=1S/C17H20N4O7/c1-7-3-9-10(4-8(7)2)21(28)13-15(18-17(27)19-16(13)26)20(9)5-11(23)14(25)12(24)6-22/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,19,26,27)/t11-,12+,14-/m0/s1
InChIKey 
UJBJONNONZSKKQ-SCRDCRAPSA-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)