Ligand profile

5ZM

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

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog PDB 5aln UniProt P34913 Formula C₁₆H₁₄FNO
Mol. weight 255.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
5ZM
PDB
5aln
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 255.29 Da
LogP (Crippen) 3.72
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.19
Formula C₁₆H₁₄FNO

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 29.1
  • −1 ≤ LogP ≤ 5 3.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 255.3
  • LogP ≤ 5 3.72
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(c2cc(ccc2NC1=O)c3ccc(cc3)F)C
InChI 
InChI=1S/C16H14FNO/c1-16(2)13-9-11(5-8-14(13)18-15(16)19)10-3-6-12(17)7-4-10/h3-9H,1-2H3,(H,18,19)
InChIKey 
VXOIAVBQYFDIBS-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
PF00561

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_0681.

PDB 98

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)