Ligand profile

ZINC2012697

Virtual-screening candidate from ZINC.

Bound to: KP13_31765 — reductase SDR family protein

Via homolog UniProt Q12634 Formula C₈H₂Cl₄O₂
Tanimoto 1.00
Mol. weight 271.91 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2012697
UniProt (similar protein)
Q12634
Tanimoto
1.000
Target protein
KP13_31765

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.91 Da
LogP (Crippen) 3.97
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 0
Aromatic rings 1 / 2
Heavy atoms 14
Fraction sp³ C 0.12
Formula C₈H₂Cl₄O₂

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 26.3
  • −1 ≤ LogP ≤ 5 3.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.9
  • LogP ≤ 5 3.97
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChI 
InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
InChIKey 
NMWKWBPNKPGATC-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
PHH
Homolog
Q12634

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_31765.

PDB 8

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)