Ligand profile

97Q

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

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog PDB 7nnb UniProt P9WQ01 Formula C₁₁H₅F₆NO
Mol. weight 281.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
97Q
PDB
7nnb
UniProt (similar protein)
P9WQ01
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.15 Da
LogP (Crippen) 3.98
H-bond donors 1
H-bond acceptors 2
TPSA 33.12 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.18
Formula C₁₁H₅F₆NO

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 33.1
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.2
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 33.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)O
InChI 
InChI=1S/C11H5F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h1-4H,(H,18,19)
InChIKey 
JIWHKBAFGFPZKM-UHFFFAOYSA-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)