Ligand profile

ZINC2031198

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q8N8N7 Formula C₂₀H₂₀N₂O₃
Tanimoto 0.73
Mol. weight 336.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2031198
UniProt (similar protein)
Q8N8N7
Tanimoto
0.727
Target protein
KP13_04479

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.39 Da
LogP (Crippen) 3.99
H-bond donors 0
H-bond acceptors 3
TPSA 57.69 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.25
Formula C₂₀H₂₀N₂O₃

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 57.7
  • −1 ≤ LogP ≤ 5 3.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.4
  • LogP ≤ 5 3.99
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 57.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChI 
InChI=1S/C20H20N2O3/c1-2-3-14-17-18(23)21(15-10-6-4-7-11-15)20(25)22(19(17)24)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
InChIKey 
BDXKIVHGIVLZBS-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
P1Z
Homolog
Q8N8N7

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_04479.

PDB 9

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)