Ligand profile

ZINC9583261

Virtual-screening candidate from ZINC.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₁₄H₁₅NO₄
Tanimoto 1.00
Mol. weight 261.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9583261
UniProt (similar protein)
Q99497
Tanimoto
1.000
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.28 Da
LogP (Crippen) 1.56
H-bond donors 0
H-bond acceptors 4
TPSA 63.68 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.36
Formula C₁₄H₁₅NO₄

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 63.7
  • −1 ≤ LogP ≤ 5 1.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 1.56
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 63.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCOC(=O)CN1C(=O)C(=O)c2ccccc21
InChI 
InChI=1S/C14H15NO4/c1-2-3-8-19-12(16)9-15-11-7-5-4-6-10(11)13(17)14(15)18/h4-7H,2-3,8-9H2,1H3
InChIKey 
KSZFFJNYVZVNIQ-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
73G
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)