Ligand profile

6O2

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

Bound to: VK055_4348 — hypothetical protein

Via homolog PDB 5l6h UniProt P22515 Formula C₁₈H₁₈N₆O₆S
Mol. weight 446.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6O2
PDB
5l6h
UniProt (similar protein)
P22515
Target protein
VK055_4348

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.45 Da
LogP (Crippen) -0.61
H-bond donors 4
H-bond acceptors 11
TPSA 174.71 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.28
Formula C₁₈H₁₈N₆O₆S

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 174.7
  • −1 ≤ LogP ≤ 5 -0.61
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 446.4
  • LogP ≤ 5 -0.61
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 174.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)COS(=O)(=O)N)O)O
InChI 
InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)
InChIKey 
LZNFQRSVDZCPTR-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
PF00899

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_4348.

PDB 9

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

Ligand PDB entry

ChEMBL 31

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)