Ligand profile

ZINC94778

Virtual-screening candidate from ZINC.

Bound to: KP13_05231 — HpxD

Via homolog UniProt Q5S3I3 Formula C₁₁H₁₃Cl₂NO₂
Tanimoto 0.61
Mol. weight 262.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC94778
UniProt (similar protein)
Q5S3I3
Tanimoto
0.606
Target protein
KP13_05231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 262.14 Da
LogP (Crippen) 3.14
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.36
Formula C₁₁H₁₃Cl₂NO₂

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 38.3
  • −1 ≤ LogP ≤ 5 3.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 262.1
  • LogP ≤ 5 3.14
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(Cl)ccc(Cl)c1C(=O)NC(C)C
InChI 
InChI=1S/C11H13Cl2NO2/c1-6(2)14-11(15)9-7(12)4-5-8(13)10(9)16-3/h4-6H,1-3H3,(H,14,15)
InChIKey 
SQYLWPGMNWVPNL-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
D3M
Homolog
Q5S3I3

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_05231.

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)