Ligand profile

ZINC1621280

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8Y8D7 Formula C₁₀H₁₂N₆
Tanimoto 0.75
Mol. weight 216.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1621280
UniProt (similar protein)
Q8Y8D7
Tanimoto
0.750
Target protein
KP13_02430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.25 Da
LogP (Crippen) 1.10
H-bond donors 1
H-bond acceptors 6
TPSA 93.41 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.40
Formula C₁₀H₁₂N₆

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 1.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.2
  • LogP ≤ 5 1.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 93.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#CCCCCn1cnc2c(N)ncnc21
InChI 
InChI=1S/C10H12N6/c11-4-2-1-3-5-16-7-15-8-9(12)13-6-14-10(8)16/h6-7H,1-3,5H2,(H2,12,13,14)
InChIKey 
LWZINUSWGACPKM-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)