Ligand profile

BQX

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

Bound to: VK055_3123 — biotin operon repressor

Via homolog PDB 6ndl UniProt Q2G258 Formula C₁₉H₃₀N₁₀O₄S₂
Mol. weight 526.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BQX
PDB
6ndl
UniProt (similar protein)
Q2G258
Target protein
VK055_3123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 526.65 Da
LogP (Crippen) -0.34
H-bond donors 6
H-bond acceptors 10
TPSA 198.05 Ų
Rotatable bonds 12
Aromatic rings 2 / 4
Heavy atoms 35
Fraction sp³ C 0.63
Formula C₁₉H₃₀N₁₀O₄S₂

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 198.1
  • −1 ≤ LogP ≤ 5 -0.34
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 526.6
  • LogP ≤ 5 -0.34
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 198.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)NCCCC[C@H]3C4C(CS3)NC(=O)N4)N
InChI 
InChI=1S/C19H30N10O4S2/c20-16-15-17(23-10-22-16)29(11-24-15)8-4-3-7-25-35(32,33)28-18(30)21-6-2-1-5-13-14-12(9-34-13)26-19(31)27-14/h10-14,25H,1-9H2,(H2,20,22,23)(H2,21,28,30)(H2,26,27,31)/t12?,13-,14?/m0/s1
InChIKey 
NMZPYNDZFONMFP-MOKVOYLWSA-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
PF03099

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_3123.

PDB 4

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)