Ligand profile

ZINC49815930

Virtual-screening candidate from ZINC.

Bound to: KP13_31803 — glycine cleavage system aminomethyltransferase T

Via homolog UniProt Q3ZDQ8 Formula C₁₂H₈O₄
Tanimoto 0.57
Mol. weight 216.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC49815930
UniProt (similar protein)
Q3ZDQ8
Tanimoto
0.567
Target protein
KP13_31803

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.19 Da
LogP (Crippen) 2.21
H-bond donors 1
H-bond acceptors 3
TPSA 67.51 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₂H₈O₄

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 67.5
  • −1 ≤ LogP ≤ 5 2.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.2
  • LogP ≤ 5 2.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 67.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccc(C(=O)c2ccco2)c1
InChI 
InChI=1S/C12H8O4/c13-11(10-5-2-6-16-10)8-3-1-4-9(7-8)12(14)15/h1-7H,(H,14,15)
InChIKey 
JYIPWWGHUXADLG-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
FOA
Homolog
Q3ZDQ8

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_31803.

PDB 5

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)