Ligand profile

ZINC43214973

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UUB1 Formula C₁₇H₂₀ClN₅O₄
Tanimoto 0.54
Mol. weight 393.83 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43214973
UniProt (similar protein)
Q9UUB1
Tanimoto
0.541
Target protein
VK055_2187

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 393.83 Da
LogP (Crippen) -0.17
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 0.41
Formula C₁₇H₂₀ClN₅O₄

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 -0.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 393.8
  • LogP ≤ 5 -0.17
  • 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 
Cc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CCN(CCO)CCO
InChI 
InChI=1S/C17H20ClN5O4/c1-10-8-13-12(9-11(10)18)19-14-15(20-17(27)21-16(14)26)23(13)3-2-22(4-6-24)5-7-25/h8-9,24-25H,2-7H2,1H3,(H,21,26,27)
InChIKey 
WWJJEMUYRDDKCN-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)