Ligand profile

ZINC96034819

Virtual-screening candidate from ZINC.

Bound to: KP13_01945 — DNA polymerase II

Via homolog UniProt Q56366 Formula C₁₇H₃₅NO₉
Tanimoto 1.00
Mol. weight 397.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96034819
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 397.47 Da
LogP (Crippen) -0.46
H-bond donors 2
H-bond acceptors 9
TPSA 127.93 Ų
Rotatable bonds 23
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.94
Formula C₁₇H₃₅NO₉

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 127.9
  • −1 ≤ LogP ≤ 5 -0.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 397.5
  • LogP ≤ 5 -0.46
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 23
  • TPSA ≤ 140 Ų 127.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI 
InChI=1S/C17H35NO9/c18-2-4-22-6-8-24-10-12-26-14-16-27-15-13-25-11-9-23-7-5-21-3-1-17(19)20/h1-16,18H2,(H,19,20)
InChIKey 
IQXCHVHWNHSNMT-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)