Ligand profile

ZINC58123315

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog UniProt Q5FAK7 Formula C₁₄H₂₀N₂O₁₀
Tanimoto 0.73
Mol. weight 376.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC58123315
UniProt (similar protein)
Q5FAK7
Tanimoto
0.731
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.32 Da
LogP (Crippen) -1.36
H-bond donors 6
H-bond acceptors 6
TPSA 207.40 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.57
Formula C₁₄H₂₀N₂O₁₀

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 207.4
  • −1 ≤ LogP ≤ 5 -1.36
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 376.3
  • LogP ≤ 5 -1.36
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 207.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC[C@H](NC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C14H20N2O10/c17-9(15-7(13(23)24)1-5-11(19)20)3-4-10(18)16-8(14(25)26)2-6-12(21)22/h7-8H,1-6H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t7-,8-/m0/s1
InChIKey 
WDGMFAPGDZPKQH-YUMQZZPRSA-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)