Ligand profile

ZINC2060993409

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8N4Q0 Formula C₂₀H₁₉Cl₂NO₆
Tanimoto 0.59
Mol. weight 440.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2060993409
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.587
Target protein
KP13_00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.28 Da
LogP (Crippen) 4.23
H-bond donors 2
H-bond acceptors 6
TPSA 101.93 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.25
Formula C₂₀H₁₉Cl₂NO₆

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 101.9
  • −1 ≤ LogP ≤ 5 4.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.3
  • LogP ≤ 5 4.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 101.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O[C@H](C)C(=O)O
InChI 
InChI=1S/C20H19Cl2NO6/c1-11(19(25)26)29-20(27)12(2)28-17(24)10-13-6-3-4-9-16(13)23-18-14(21)7-5-8-15(18)22/h3-9,11-12,23H,10H2,1-2H3,(H,25,26)/t11-,12+/m1/s1
InChIKey 
UGVPPMINHZLIPD-NEPJUHHUSA-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)