Ligand profile

ZINC36748824

Virtual-screening candidate from ZINC.

Bound to: KP13_00801 — Uracil-DNA glycosylase

Via homolog UniProt P13051 Formula C₁₆H₁₂O₆
Tanimoto 0.76
Mol. weight 300.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36748824
UniProt (similar protein)
P13051
Tanimoto
0.756
Target protein
KP13_00801

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.27 Da
LogP (Crippen) 2.01
H-bond donors 3
H-bond acceptors 4
TPSA 111.90 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₆H₁₂O₆

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 111.9
  • −1 ≤ LogP ≤ 5 2.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.3
  • LogP ≤ 5 2.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 111.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C1\C=CC(=O)C(C(=O)O)=C1)c1ccc(O)c(C(=O)O)c1
InChI 
InChI=1S/C16H12O6/c1-8(9-2-4-13(17)11(6-9)15(19)20)10-3-5-14(18)12(7-10)16(21)22/h2-7,17H,1H3,(H,19,20)(H,21,22)/b10-8-
InChIKey 
GZUNJUHSRLTITI-NTMALXAHSA-N

Provenance

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

Method
LigQ nearest_k
Query
QU4
Homolog
P13051

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_00801.

PDB 16

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)