Ligand profile

296

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

Bound to: KP13_03022 — Histidine ammonia-lyase

Via homolog PDB 2rjs UniProt Q8GMG0 Formula C₁₀H₁₁F₂NO₃
Mol. weight 231.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
296
PDB
2rjs
UniProt (similar protein)
Q8GMG0
Target protein
KP13_03022

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.20 Da
LogP (Crippen) 1.41
H-bond donors 2
H-bond acceptors 3
TPSA 72.55 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.30
Formula C₁₀H₁₁F₂NO₃

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 72.5
  • −1 ≤ LogP ≤ 5 1.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.2
  • LogP ≤ 5 1.41
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(cc1)[C@H](C(C(=O)O)(F)F)N
InChI 
InChI=1S/C10H11F2NO3/c1-16-7-4-2-6(3-5-7)8(13)10(11,12)9(14)15/h2-5,8H,13H2,1H3,(H,14,15)/t8-/m1/s1
InChIKey 
LSCGPDBHPYAPAB-MRVPVSSYSA-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
PF00221

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03022.

PDB 8

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)