Ligand profile

ZINC1668442

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8Y8D7 Formula C₁₂H₁₇N₅O
Tanimoto 0.66
Mol. weight 247.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1668442
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 247.30 Da
LogP (Crippen) 1.59
H-bond donors 0
H-bond acceptors 6
TPSA 56.07 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.58
Formula C₁₂H₁₇N₅O

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 56.1
  • −1 ≤ LogP ≤ 5 1.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 247.3
  • LogP ≤ 5 1.59
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 56.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1ncnc2c1ncn2[C@H]1CCCCO1
InChI 
InChI=1S/C12H17N5O/c1-16(2)11-10-12(14-7-13-11)17(8-15-10)9-5-3-4-6-18-9/h7-9H,3-6H2,1-2H3/t9-/m1/s1
InChIKey 
VZGMVQPZSLXUDB-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)