Ligand profile

ZINC96503485

Virtual-screening candidate from ZINC.

Bound to: KP13_01945 — DNA polymerase II

Via homolog UniProt Q56366 Formula C₂₁H₄₃NO₁₁
Tanimoto 1.00
Mol. weight 485.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96503485
UniProt (similar protein)
Q56366
Tanimoto
1.000
Target protein
KP13_01945

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 485.57 Da
LogP (Crippen) -0.43
H-bond donors 2
H-bond acceptors 11
TPSA 146.39 Ų
Rotatable bonds 29
Aromatic rings 0 / 0
Heavy atoms 33
Fraction sp³ C 0.95
Formula C₂₁H₄₃NO₁₁

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 146.4
  • −1 ≤ LogP ≤ 5 -0.43
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 485.6
  • LogP ≤ 5 -0.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 29
  • TPSA ≤ 140 Ų 146.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI 
InChI=1S/C21H43NO11/c22-2-4-26-6-8-28-10-12-30-14-16-32-18-20-33-19-17-31-15-13-29-11-9-27-7-5-25-3-1-21(23)24/h1-20,22H2,(H,23,24)
InChIKey 
ZYPBFSLIVZGGED-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
B0U
Homolog
Q56366

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_01945.

PDB 14

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)