Ligand profile

ZINC100016166

Virtual-screening candidate from ZINC.

Bound to: KP13_02478 — N-acetyltransferase

Via homolog UniProt O74311 Formula C₆H₁₄O₁₂P₂
Tanimoto 0.71
Mol. weight 340.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100016166
UniProt (similar protein)
O74311
Tanimoto
0.706
Target protein
KP13_02478

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.11 Da
LogP (Crippen) -3.60
H-bond donors 8
H-bond acceptors 8
TPSA 214.44 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₆H₁₄O₁₂P₂

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 214.4
  • −1 ≤ LogP ≤ 5 -3.60
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 340.1
  • LogP ≤ 5 -3.60
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 214.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1
InChIKey 
PELZSPZCXGTUMR-RTPHHQFDSA-N

Provenance

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

Method
LigQ nearest_k
Query
IHP
Homolog
O74311

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_02478.

PDB 2

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)