Ligand profile

X2W

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

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog PDB 4usj UniProt Q9SCL7 Formula C₇H₁₂NO₈P
Mol. weight 269.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
X2W
PDB
4usj
UniProt (similar protein)
Q9SCL7
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 269.15 Da
LogP (Crippen) -1.01
H-bond donors 4
H-bond acceptors 5
TPSA 150.23 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.57
Formula C₇H₁₂NO₈P

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 150.2
  • −1 ≤ LogP ≤ 5 -1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 269.1
  • LogP ≤ 5 -1.01
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 150.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O
InChI 
InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1
InChIKey 
FCVIHFVSXHOPSW-YFKPBYRVSA-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
PF00696

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00130.

PDB 19

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)