Ligand profile

6ZY

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

Bound to: VK055_2005 — feaB

Via homolog PDB 5l2m UniProt P00352 Formula C₂₂H₂₅NO₄
Mol. weight 367.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6ZY
PDB
5l2m
UniProt (similar protein)
P00352
Target protein
VK055_2005

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 367.45 Da
LogP (Crippen) 4.41
H-bond donors 0
H-bond acceptors 4
TPSA 63.66 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.45
Formula C₂₂H₂₅NO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 63.7
  • −1 ≤ LogP ≤ 5 4.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 367.4
  • LogP ≤ 5 4.41
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(oc2c1cc3c(c2)OC(=O)C(=C3C)CCC(=O)N4CCCCC4)C
InChI 
InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3
InChIKey 
SHGFQSFSJDFZLK-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
PF00171

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_2005.

PDB 7

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)