Ligand profile

0L0

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

Bound to: VK055_0552 — fused predicted DNA-binding transcriptional regulator and predicted amino transferase

Via homolog PDB 4ge9 UniProt Q8N5Z0 Formula C₂₅H₂₆N₃O₈P
Mol. weight 527.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0L0
PDB
4ge9
UniProt (similar protein)
Q8N5Z0
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 527.47 Da
LogP (Crippen) 3.47
H-bond donors 5
H-bond acceptors 9
TPSA 163.37 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 37
Fraction sp³ C 0.20
Formula C₂₅H₂₆N₃O₈P

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 163.4
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 527.5
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 163.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc3N(C2=O)O)OC)Cc4ccccc4)O
InChI 
InChI=1S/C25H26N3O8P/c1-15-24(29)20(19(12-26-15)14-36-37(32,33)34)13-27-21-10-17-9-18(8-16-6-4-3-5-7-16)23(35-2)11-22(17)28(31)25(21)30/h3-7,9-12,27,29,31H,8,13-14H2,1-2H3,(H2,32,33,34)
InChIKey 
XUOFFKSMLSNCMV-UHFFFAOYSA-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_0552.

PDB 19

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)