Ligand profile

ZINC200514949

Virtual-screening candidate from ZINC.

Bound to: KP13_03022 — Histidine ammonia-lyase

Via homolog UniProt Q3IWB0 Formula C₁₁H₁₀O₄
Tanimoto 0.76
Mol. weight 206.20 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC200514949
UniProt (similar protein)
Q3IWB0
Tanimoto
0.759
Target protein
KP13_03022

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.20 Da
LogP (Crippen) 1.75
H-bond donors 3
H-bond acceptors 3
TPSA 77.76 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₁H₁₀O₄

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 77.8
  • −1 ≤ LogP ≤ 5 1.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 1.75
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 77.8
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)/C=C\C=C/c1ccc(O)c(O)c1
InChI 
InChI=1S/C11H10O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h1-7,12-13H,(H,14,15)/b3-1-,4-2-
InChIKey 
QJTJIOCQLSVOMY-CCAGOZQPSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
DHC
Homolog
Q3IWB0

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 9

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)