Ligand profile

ZINC5158649

Virtual-screening candidate from ZINC.

Bound to: KP13_00096 — putative 2-aminoethylphosphonate import ATP-binding protein phnT

Via homolog UniProt Q9KIF7 Formula C₁₂H₁₆N₅O₆P
Tanimoto 0.72
Mol. weight 357.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5158649
UniProt (similar protein)
Q9KIF7
Tanimoto
0.721
Target protein
KP13_00096

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.26 Da
LogP (Crippen) 0.23
H-bond donors 2
H-bond acceptors 11
TPSA 143.84 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 24
Fraction sp³ C 0.58
Formula C₁₂H₁₆N₅O₆P

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 143.8
  • −1 ≤ LogP ≤ 5 0.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 357.3
  • LogP ≤ 5 0.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 143.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCO[P@@]1(=O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O1
InChI 
InChI=1S/C12H16N5O6P/c1-2-20-24(19)21-3-6-9(23-24)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9+,12+,24-/m0/s1
InChIKey 
TXRXEHHGCBJORG-OSMNKBTPSA-N

Provenance

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

Method
LigQ nearest_k
Query
2BA
Homolog
Q9KIF7

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_00096.

PDB 7

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)