Ligand profile

ZINC44699432

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8N4Q0 Formula C₂₀H₁₇Cl₂NO₈
Tanimoto 0.70
Mol. weight 470.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44699432
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.700
Target protein
KP13_00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.26 Da
LogP (Crippen) 2.99
H-bond donors 2
H-bond acceptors 8
TPSA 128.23 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 31
Fraction sp³ C 0.20
Formula C₂₀H₁₇Cl₂NO₈

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 128.2
  • −1 ≤ LogP ≤ 5 2.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 470.3
  • LogP ≤ 5 2.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 128.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI 
InChI=1S/C20H17Cl2NO8/c21-13-5-3-6-14(22)20(13)23-15-7-2-1-4-12(15)8-17(26)30-10-19(28)31-11-18(27)29-9-16(24)25/h1-7,23H,8-11H2,(H,24,25)
InChIKey 
ZCCRLKICIDWHKV-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)