Ligand profile

ZINC90741960

Virtual-screening candidate from ZINC.

Bound to: KP13_32224 — DNA polymerase IV

Via homolog UniProt Q9UNA4 Formula C₁₀H₁₅N₅O₅P₂
Tanimoto 0.84
Mol. weight 347.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC90741960
UniProt (similar protein)
Q9UNA4
Tanimoto
0.836
Target protein
KP13_32224

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 347.21 Da
LogP (Crippen) 1.01
H-bond donors 2
H-bond acceptors 9
TPSA 134.61 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.50
Formula C₁₀H₁₅N₅O₅P₂

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 134.6
  • −1 ≤ LogP ≤ 5 1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 347.2
  • LogP ≤ 5 1.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 134.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO[P@@](=O)(O)OP)O1
InChI 
InChI=1S/C10H15N5O5P2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(19-7)3-18-22(16,17)20-21/h4-7H,1-3,21H2,(H,16,17)(H2,11,12,13)/t6-,7-/m0/s1
InChIKey 
VCGZXRNAVIEYAS-BQBZGAKWSA-N

Provenance

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

Method
LigQ nearest_k
Query
ADI
Homolog
Q9UNA4

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_32224.

PDB 32

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 3

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)