Ligand profile

1E5

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

Bound to: VK055_0858 — L-lactate dehydrogenase

Via homolog PDB 4i9n UniProt P13491 Formula C₁₄H₁₀FNO₅
Mol. weight 291.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1E5
PDB
4i9n
UniProt (similar protein)
P13491
Target protein
VK055_0858

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 291.23 Da
LogP (Crippen) 2.05
H-bond donors 2
H-bond acceptors 4
TPSA 96.72 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.07
Formula C₁₄H₁₀FNO₅

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 96.7
  • −1 ≤ LogP ≤ 5 2.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 291.2
  • LogP ≤ 5 2.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 96.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ncc1C(=O)O)c2cc(cc(c2)F)OCC(=O)O
InChI 
InChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20)
InChIKey 
JGGHMGTXTAKFQV-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
PF00056' 'PF02866

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_0858.

PDB 9

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)