Ligand profile

6NQ

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

Bound to: VK055_4287 — phosphoenolpyruvate-protein phosphotransferase

Via homolog PDB 5jvl UniProt P22221 Formula C₁₀H₁₆BrN₆O₁₁P₃
Mol. weight 569.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6NQ
PDB
5jvl
UniProt (similar protein)
P22221
Target protein
VK055_4287

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 569.10 Da
LogP (Crippen) -0.65
H-bond donors 7
H-bond acceptors 12
TPSA 261.70 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.50
Formula C₁₀H₁₆BrN₆O₁₁P₃

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 261.7
  • −1 ≤ LogP ≤ 5 -0.65
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 569.1
  • LogP ≤ 5 -0.65
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 261.7
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)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)Br)N
InChI 
InChI=1S/C10H16BrN6O11P3/c11-5-7(18)4(1-26-31(24,25)28-30(22,23)16-29(19,20)21)27-10(5)17-3-15-6-8(12)13-2-14-9(6)17/h2-5,7,10,18H,1H2,(H,24,25)(H2,12,13,14)(H4,16,19,20,21,22,23)/t4-,5-,7-,10-/m1/s1
InChIKey 
GLCRVGHVCJLAHS-QYYRPYCUSA-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
PF01326

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_4287.

PDB 4

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)