Ligand profile

ZINC100643790

Virtual-screening candidate from ZINC.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₁₈H₁₄N₂O₂
Tanimoto 0.71
Mol. weight 290.32 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100643790
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 290.32 Da
LogP (Crippen) 3.43
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 0.11
Formula C₁₈H₁₄N₂O₂

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 3.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.3
  • LogP ≤ 5 3.43
  • 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 
Cc1cccc2c1N/C(=C1\Nc3c(C)cccc3C1=O)C2=O
InChI 
InChI=1S/C18H14N2O2/c1-9-5-3-7-11-13(9)19-15(17(11)21)16-18(22)12-8-4-6-10(2)14(12)20-16/h3-8,19-20H,1-2H3/b16-15-
InChIKey 
WDLCYHTVWDFVLL-NXVVXOECSA-N

Provenance

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

Method
LigQ nearest_k
Query
72S
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)