Ligand profile

ZINC584906798

Virtual-screening candidate from ZINC.

Bound to: KP13_00140 — Zinc-type alcohol dehydrogenase-like protein

Via homolog UniProt Q8N4Q0 Formula C₂₀H₂₂Cl₂N₂O₂
Tanimoto 0.57
Mol. weight 393.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC584906798
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.565
Target protein
KP13_00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 393.31 Da
LogP (Crippen) 4.92
H-bond donors 1
H-bond acceptors 4
TPSA 41.57 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.35
Formula C₂₀H₂₂Cl₂N₂O₂

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 41.6
  • −1 ≤ LogP ≤ 5 4.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 393.3
  • LogP ≤ 5 4.92
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 41.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCN1CCCC1
InChI 
InChI=1S/C20H22Cl2N2O2/c21-16-7-5-8-17(22)20(16)23-18-9-2-1-6-15(18)14-19(25)26-13-12-24-10-3-4-11-24/h1-2,5-9,23H,3-4,10-14H2
InChIKey 
AYJUAKMKUMPAJN-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
DIF
Homolog
Q8N4Q0

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_00140.

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)