Ligand profile

ZINC2149531

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog UniProt P9WQ01 Formula C₁₁H₄ClF₆N
Tanimoto 0.69
Mol. weight 299.60 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2149531
UniProt (similar protein)
P9WQ01
Tanimoto
0.686
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 299.60 Da
LogP (Crippen) 4.93
H-bond donors 0
H-bond acceptors 1
TPSA 12.89 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.18
Formula C₁₁H₄ClF₆N

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 12.9
  • −1 ≤ LogP ≤ 5 4.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 299.6
  • LogP ≤ 5 4.93
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 12.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
FC(F)(F)c1cc(Cl)c2cccc(C(F)(F)F)c2n1
InChI 
InChI=1S/C11H4ClF6N/c12-7-4-8(11(16,17)18)19-9-5(7)2-1-3-6(9)10(13,14)15/h1-4H
InChIKey 
ZSQOESPYYNJBCZ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
97Q
Homolog
P9WQ01

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)