Ligand profile

ZINC12503564

Virtual-screening candidate from ZINC.

Bound to: KP13_02478 — N-acetyltransferase

Via homolog UniProt O74311 Formula C₆H₁₅O₁₅P₃
Tanimoto 0.63
Mol. weight 420.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12503564
UniProt (similar protein)
O74311
Tanimoto
0.632
Target protein
KP13_02478

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 420.09 Da
LogP (Crippen) -3.48
H-bond donors 9
H-bond acceptors 9
TPSA 260.97 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 24
Fraction sp³ C 1.00
Formula C₆H₁₅O₁₅P₃

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 261.0
  • −1 ≤ LogP ≤ 5 -3.48
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 420.1
  • LogP ≤ 5 -3.48
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 261.0
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](OP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1OP(=O)(O)O
InChI 
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6+/m1/s1
InChIKey 
MMWCIQZXVOZEGG-HRANUNHBSA-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)