Ligand profile

ZINC111437949

Virtual-screening candidate from ZINC.

Bound to: KP13_00629 — DNA polymerase I

Via homolog UniProt P52026 Formula C₁₀H₁₈N₃O₁₃P₃
Tanimoto 0.74
Mol. weight 481.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC111437949
UniProt (similar protein)
P52026
Tanimoto
0.741
Target protein
KP13_00629

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 481.18 Da
LogP (Crippen) -0.72
H-bond donors 6
H-bond acceptors 12
TPSA 236.20 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 29
Fraction sp³ C 0.60
Formula C₁₀H₁₈N₃O₁₃P₃

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 236.2
  • −1 ≤ LogP ≤ 5 -0.72
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 481.2
  • LogP ≤ 5 -0.72
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 236.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChI 
InChI=1S/C10H18N3O13P3/c1-11-8-2-3-13(10(15)12-8)9-4-6(14)7(24-9)5-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-3,6-7,9,14H,4-5H2,1H3,(H,19,20)(H,21,22)(H,11,12,15)(H2,16,17,18)/t6-,7-,9-/m0/s1
InChIKey 
IKQDPOQDKMLSOK-ZKWXMUAHSA-N

Provenance

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

Method
LigQ nearest_k
Query
DCP
Homolog
P52026

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_00629.

PDB 35

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)