Ligand profile

ZINC34546706

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8Y8D7 Formula C₁₁H₁₄N₄O₂
Tanimoto 0.66
Mol. weight 234.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34546706
UniProt (similar protein)
Q8Y8D7
Tanimoto
0.659
Target protein
KP13_02430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.26 Da
LogP (Crippen) 1.02
H-bond donors 1
H-bond acceptors 6
TPSA 73.06 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 17
Fraction sp³ C 0.55
Formula C₁₁H₁₄N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 73.1
  • −1 ≤ LogP ≤ 5 1.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.3
  • LogP ≤ 5 1.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 73.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCc1ncnc2c1ncn2[C@H]1CCCCO1
InChI 
InChI=1S/C11H14N4O2/c16-5-8-10-11(13-6-12-8)15(7-14-10)9-3-1-2-4-17-9/h6-7,9,16H,1-5H2/t9-/m1/s1
InChIKey 
QSELSPDIBRCMHV-SECBINFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
KF5
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)