Ligand profile

ZINC1760848

Virtual-screening candidate from ZINC.

Bound to: KP13_02430 — putative inorganic polyphosphate/ATP-NAD kinase

Via homolog UniProt Q8Y8D7 Formula C₁₂H₁₆N₆
Tanimoto 0.73
Mol. weight 244.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1760848
UniProt (similar protein)
Q8Y8D7
Tanimoto
0.732
Target protein
KP13_02430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.30 Da
LogP (Crippen) 1.88
H-bond donors 1
H-bond acceptors 6
TPSA 93.41 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.50
Formula C₁₂H₁₆N₆

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 93.4
  • −1 ≤ LogP ≤ 5 1.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.3
  • LogP ≤ 5 1.88
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 93.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#CCCCCCCn1cnc2c(N)ncnc21
InChI 
InChI=1S/C12H16N6/c13-6-4-2-1-3-5-7-18-9-17-10-11(14)15-8-16-12(10)18/h8-9H,1-5,7H2,(H2,14,15,16)
InChIKey 
KWDQTUVRXZJCAY-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
JXQ
Homolog
Q8Y8D7

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_02430.

PDB 52

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)