Ligand profile

ZINC17173289

Virtual-screening candidate from ZINC.

Bound to: KP13_00801 — Uracil-DNA glycosylase

Via homolog UniProt P10186 Formula C₉H₁₂N₂O₄S
Tanimoto 0.76
Mol. weight 244.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17173289
UniProt (similar protein)
P10186
Tanimoto
0.762
Target protein
KP13_00801

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.27 Da
LogP (Crippen) -0.45
H-bond donors 3
H-bond acceptors 6
TPSA 87.48 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.56
Formula C₉H₁₂N₂O₄S

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 87.5
  • −1 ≤ LogP ≤ 5 -0.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.3
  • LogP ≤ 5 -0.45
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 87.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]c(=S)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChI 
InChI=1S/C9H12N2O4S/c12-4-6-5(13)3-8(15-6)11-2-1-7(16)10-9(11)14/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,16)/t5-,6+,8+/m0/s1
InChIKey 
PHNDUXLWAVSUAL-SHYZEUOFSA-N

Provenance

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

Method
LigQ nearest_k
Query
DUR
Homolog
P10186

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)