Ligand profile

U22

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01800 — UDP-3-O-[3-hydroxymyristoyl] glucosamine N-acyltransferase

Via homolog PDB 3i3x UniProt Q8EZA6 Formula C₂₉H₅₀N₄O₁₈P₂
Mol. weight 804.68 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
U22
PDB
3i3x
UniProt (similar protein)
Q8EZA6
Target protein
KP13_01800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 804.68 Da
LogP (Crippen) -1.63
H-bond donors 10
H-bond acceptors 17
TPSA 334.96 Ų
Rotatable bonds 21
Aromatic rings 1 / 3
Heavy atoms 53
Fraction sp³ C 0.79
Formula C₂₉H₅₀N₄O₁₈P₂

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 335.0
  • −1 ≤ LogP ≤ 5 -1.63
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 804.7
  • LogP ≤ 5 -1.63
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 335.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
InChI 
InChI=1S/C29H50N4O18P2/c1-3-4-5-6-7-8-9-10-17(36)13-21(38)31-22-23(30-16(2)35)28(49-18(14-34)24(22)39)50-53(45,46)51-52(43,44)47-15-19-25(40)26(41)27(48-19)33-12-11-20(37)32-29(33)42/h11-12,17-19,22-28,34,36,39-41H,3-10,13-15H2,1-2H3,(H,30,35)(H,31,38)(H,43,44)(H,45,46)(H,32,37,42)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1
InChIKey 
AGYVEKOUTSGPCD-SSVOXRMNSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00132' 'PF13720

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_01800.

PDB 17

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)