Ligand profile

ZINC238071356

Virtual-screening candidate from ZINC.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₁₂H₁₄N₂O₄
Tanimoto 0.69
Mol. weight 250.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238071356
UniProt (similar protein)
P48147
Tanimoto
0.689
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.25 Da
LogP (Crippen) -0.08
H-bond donors 1
H-bond acceptors 4
TPSA 79.61 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.42
Formula C₁₂H₁₄N₂O₄

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 79.6
  • −1 ≤ LogP ≤ 5 -0.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.3
  • LogP ≤ 5 -0.08
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 79.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@H]1CCCN1C(=O)Cn1ccccc1=O
InChI 
InChI=1S/C12H14N2O4/c15-10-5-1-2-6-13(10)8-11(16)14-7-3-4-9(14)12(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,17,18)/t9-/m1/s1
InChIKey 
FTJGAZNHKKDYMY-SECBINFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL383855
Homolog
P48147

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_01605.

PDB 4

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

Ligand PDB entry

ChEMBL 100

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)