Ligand profile

ZINC104252805

Virtual-screening candidate from ZINC.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₁₆H₈F₂N₂O₂
Tanimoto 0.71
Mol. weight 298.25 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104252805
UniProt (similar protein)
Q99497
Tanimoto
0.714
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.25 Da
LogP (Crippen) 3.09
H-bond donors 2
H-bond acceptors 4
TPSA 58.20 Ų
Rotatable bonds 0
Aromatic rings 2 / 4
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₆H₈F₂N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 3.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.2
  • LogP ≤ 5 3.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 58.2
PAINS Alert

Matches PAINS filter: ene_five_het_E(44). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1/C(=C2\Nc3ccc(F)cc3C2=O)Nc2ccc(F)cc21
InChI 
InChI=1S/C16H8F2N2O2/c17-7-1-3-11-9(5-7)15(21)13(19-11)14-16(22)10-6-8(18)2-4-12(10)20-14/h1-6,19-20H/b14-13+
InChIKey 
OPWKUYRJKWJOMD-BUHFOSPRSA-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)