Ligand profile

ZINC16946235

Virtual-screening candidate from ZINC.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₁₄H₈FNO₂
Tanimoto 0.76
Mol. weight 241.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16946235
UniProt (similar protein)
Q99497
Tanimoto
0.759
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.22 Da
LogP (Crippen) 2.63
H-bond donors 1
H-bond acceptors 2
TPSA 46.17 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₄H₈FNO₂

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 46.2
  • −1 ≤ LogP ≤ 5 2.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.2
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1Nc2ccc(-c3ccc(F)cc3)cc2C1=O
InChI 
InChI=1S/C14H8FNO2/c15-10-4-1-8(2-5-10)9-3-6-12-11(7-9)13(17)14(18)16-12/h1-7H,(H,16,17,18)
InChIKey 
XUAOZHWNIXCDHJ-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
72R
Homolog
Q99497

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01084.

PDB 16

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 38

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)