Ligand profile

FY6

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

Bound to: VK055_2471 — UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosaminedeacetylase

Via homolog PDB 7ci6 UniProt P47205 Formula C₁₄H₁₇ClN₂O
Mol. weight 264.76 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FY6
PDB
7ci6
UniProt (similar protein)
P47205
Target protein
VK055_2471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.76 Da
LogP (Crippen) 3.22
H-bond donors 1
H-bond acceptors 3
TPSA 38.05 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.36
Formula C₁₄H₁₇ClN₂O

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 38.0
  • −1 ≤ LogP ≤ 5 3.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.8
  • LogP ≤ 5 3.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 38.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](c1nccn1CCCc2ccc(cc2)Cl)O
InChI 
InChI=1S/C14H17ClN2O/c1-11(18)14-16-8-10-17(14)9-2-3-12-4-6-13(15)7-5-12/h4-8,10-11,18H,2-3,9H2,1H3/t11-/m0/s1
InChIKey 
GGDYLOWWOJETKU-NSHDSACASA-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
PF03331

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_2471.

PDB 40

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)