Ligand profile

ZINC64708385

Virtual-screening candidate from ZINC.

Bound to: KP13_00801 — Uracil-DNA glycosylase

Via homolog UniProt P13051 Formula C₂₂H₁₇N₃O₉
Tanimoto 0.64
Mol. weight 467.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC64708385
UniProt (similar protein)
P13051
Tanimoto
0.644
Target protein
KP13_00801

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.39 Da
LogP (Crippen) 0.44
H-bond donors 5
H-bond acceptors 12
TPSA 214.49 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 34
Fraction sp³ C 0.00
Formula C₂₂H₁₇N₃O₉

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 214.5
  • −1 ≤ LogP ≤ 5 0.44
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 467.4
  • LogP ≤ 5 0.44
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 214.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NOC(=O)C1=CC(=C(c2ccc(O)c(C(=O)ON)c2)c2ccc(O)c(C(=O)ON)c2)C=CC1=O
InChI 
InChI=1S/C22H17N3O9/c23-32-20(29)13-7-10(1-4-16(13)26)19(11-2-5-17(27)14(8-11)21(30)33-24)12-3-6-18(28)15(9-12)22(31)34-25/h1-9,26-27H,23-25H2
InChIKey 
AQAOISHUOOXFDH-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
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)