Ligand profile

ZINC13529664

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog UniProt Q5FAK7 Formula C₁₁H₁₆N₂O₉
Tanimoto 0.69
Mol. weight 320.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13529664
UniProt (similar protein)
Q5FAK7
Tanimoto
0.692
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.25 Da
LogP (Crippen) -1.08
H-bond donors 6
H-bond acceptors 5
TPSA 190.33 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.55
Formula C₁₁H₁₆N₂O₉

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 190.3
  • −1 ≤ LogP ≤ 5 -1.08
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 320.3
  • LogP ≤ 5 -1.08
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 190.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C11H16N2O9/c14-7(15)3-1-5(9(18)19)12-11(22)13-6(10(20)21)2-4-8(16)17/h5-6H,1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H2,12,13,22)/t5-,6-/m0/s1
InChIKey 
SOAPXKSPJAZNGO-WDSKDSINSA-N

Provenance

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

Method
LigQ sequence
Query
NLG
Homolog
Q5FAK7

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 20

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)