Ligand profile

ZINC983943

Virtual-screening candidate from ZINC.

Bound to: KP13_31803 — glycine cleavage system aminomethyltransferase T

Via homolog UniProt Q3ZDQ8 Formula C₂₁H₁₂O₆
Tanimoto 0.58
Mol. weight 360.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC983943
UniProt (similar protein)
Q3ZDQ8
Tanimoto
0.577
Target protein
KP13_31803

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.32 Da
LogP (Crippen) 4.16
H-bond donors 0
H-bond acceptors 6
TPSA 90.63 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.00
Formula C₂₁H₁₂O₆

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 90.6
  • −1 ≤ LogP ≤ 5 4.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.3
  • LogP ≤ 5 4.16
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 90.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cc(C(=O)c2ccco2)cc(C(=O)c2ccco2)c1)c1ccco1
InChI 
InChI=1S/C21H12O6/c22-19(16-4-1-7-25-16)13-10-14(20(23)17-5-2-8-26-17)12-15(11-13)21(24)18-6-3-9-27-18/h1-12H
InChIKey 
UFUGAPUUZBWVEG-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)