Ligand profile

ZINC4522546

Virtual-screening candidate from ZINC.

Bound to: KP13_00201 — ADP-heptose--LPS heptosyltransferase 2

Via homolog UniProt P24173 Formula C₁₁H₁₅N₅O₅
Tanimoto 0.62
Mol. weight 297.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4522546
UniProt (similar protein)
P24173
Tanimoto
0.618
Target protein
KP13_00201

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.27 Da
LogP (Crippen) -2.62
H-bond donors 5
H-bond acceptors 10
TPSA 159.77 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.55
Formula C₁₁H₁₅N₅O₅

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 159.8
  • −1 ≤ LogP ≤ 5 -2.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.3
  • LogP ≤ 5 -2.62
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 159.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C11H15N5O5/c12-9-5-10(14-2-13-9)16(3-15-5)11-7(20)6(19)8(21-11)4(18)1-17/h2-4,6-8,11,17-20H,1H2,(H2,12,13,14)/t4-,6+,7+,8+,11-/m1/s1
InChIKey 
JNSNEXAWGVQGPR-NEIIFZKFSA-N

Provenance

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

Method
LigQ nearest_k
Query
AFH
Homolog
P24173

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_00201.

PDB 1

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)