Ligand profile

QL4

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

Bound to: VK055_2111 — bacterial regulatory, gntR family protein

Via homolog PDB 6uxz UniProt P94426 Formula C₁₉H₂₃N₂O₈P
Mol. weight 438.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
QL4
PDB
6uxz
UniProt (similar protein)
P94426
Target protein
VK055_2111

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.37 Da
LogP (Crippen) 2.44
H-bond donors 4
H-bond acceptors 7
TPSA 158.77 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.32
Formula C₁₉H₂₃N₂O₈P

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 158.8
  • −1 ≤ LogP ≤ 5 2.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 438.4
  • LogP ≤ 5 2.44
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 158.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CCC(=O)O)COc2ccccc2)O
InChI 
InChI=1S/C19H23N2O8P/c1-13-19(24)17(14(9-20-13)11-29-30(25,26)27)10-21-15(7-8-18(22)23)12-28-16-5-3-2-4-6-16/h2-6,9-10,15,24H,7-8,11-12H2,1H3,(H,22,23)(H2,25,26,27)/b21-10+/t15-/m0/s1
InChIKey 
HMMHDPPNPMIPCH-LKKXKRCMSA-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
PF00155

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_2111.

PDB 20

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

Ligand PDB entry

ChEMBL 100

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)