Ligand profile

ZINC1870669

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UUB1 Formula C₁₆H₂₃N₃O₆
Tanimoto 0.53
Mol. weight 353.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1870669
UniProt (similar protein)
Q9UUB1
Tanimoto
0.534
Target protein
VK055_2187

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 353.38 Da
LogP (Crippen) -0.09
H-bond donors 5
H-bond acceptors 8
TPSA 137.07 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.50
Formula C₁₆H₂₃N₃O₆

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 137.1
  • −1 ≤ LogP ≤ 5 -0.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 353.4
  • LogP ≤ 5 -0.09
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 137.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)Nc1nc2cc(C)c(C)cc2n1C[C@@H](O)[C@@H](O)[C@H](O)CO
InChI 
InChI=1S/C16H23N3O6/c1-8-4-10-11(5-9(8)2)19(15(17-10)18-16(24)25-3)6-12(21)14(23)13(22)7-20/h4-5,12-14,20-23H,6-7H2,1-3H3,(H,17,18,24)/t12-,13-,14-/m1/s1
InChIKey 
NSZAPDFIJRIASH-MGPQQGTHSA-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)