Ligand profile

1LF

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

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

Via homolog PDB 4jnc UniProt P34913 Formula C₁₉H₂₃F₃N₆O
Mol. weight 408.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1LF
PDB
4jnc
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.43 Da
LogP (Crippen) 2.77
H-bond donors 2
H-bond acceptors 6
TPSA 83.04 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.47
Formula C₁₉H₂₃F₃N₆O

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 83.0
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.4
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 83.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC
InChI 
InChI=1S/C19H23F3N6O/c1-12-25-17(23-2)27-18(26-12)28-9-7-13(8-10-28)16(29)24-11-14-5-3-4-6-15(14)19(20,21)22/h3-6,13H,7-11H2,1-2H3,(H,24,29)(H,23,25,26,27)
InChIKey 
BUWQYHYHSQTERY-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)