Ligand profile

LAQ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2590 — lipoate-protein ligase A

Via homolog PDB 3a7r UniProt P32099 Formula C₁₈H₂₆N₅O₈PS₂
Mol. weight 535.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LAQ
PDB
3a7r
UniProt (similar protein)
P32099
Target protein
VK055_2590

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 535.54 Da
LogP (Crippen) 1.40
H-bond donors 4
H-bond acceptors 14
TPSA 192.14 Ų
Rotatable bonds 10
Aromatic rings 2 / 4
Heavy atoms 34
Fraction sp³ C 0.67
Formula C₁₈H₂₆N₅O₈PS₂

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 192.1
  • −1 ≤ LogP ≤ 5 1.40
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 535.5
  • LogP ≤ 5 1.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 192.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)CCCC[C@@H]4CCSS4)O)O)N
InChI 
InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1
InChIKey 
QWEGOCJRZOKSOE-ADUAKINBSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF21948

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_2590.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)