Ligand profile

ZINC45069770

Virtual-screening candidate from ZINC.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₂₀H₁₅NO
Tanimoto 0.69
Mol. weight 285.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC45069770
UniProt (similar protein)
Q99497
Tanimoto
0.692
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.35 Da
LogP (Crippen) 4.61
H-bond donors 0
H-bond acceptors 1
TPSA 20.31 Ų
Rotatable bonds 0
Aromatic rings 3 / 4
Heavy atoms 22
Fraction sp³ C 0.05
Formula C₂₀H₁₅NO

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 20.3
  • −1 ≤ LogP ≤ 5 4.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.3
  • LogP ≤ 5 4.61
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 20.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)c2ccccc2-c2ccccc2-c2ccccc21
InChI 
InChI=1S/C20H15NO/c1-21-19-13-7-6-11-17(19)15-9-3-2-8-14(15)16-10-4-5-12-18(16)20(21)22/h2-13H,1H3
InChIKey 
DZGZWHHULNXMGD-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
72V
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)