Ligand profile

ZINC4141920

Virtual-screening candidate from ZINC.

Bound to: KP13_04642 — putative HTH-type transcriptional regulator ltrA

Via homolog UniProt P52679 Formula C₉H₄Cl₂F₆O₂
Tanimoto 0.50
Mol. weight 329.02 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4141920
UniProt (similar protein)
P52679
Tanimoto
0.500
Target protein
KP13_04642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.02 Da
LogP (Crippen) 4.01
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.33
Formula C₉H₄Cl₂F₆O₂

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 40.5
  • −1 ≤ LogP ≤ 5 4.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.0
  • LogP ≤ 5 4.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1c(Cl)cc(Cl)cc1C(O)(C(F)(F)F)C(F)(F)F
InChI 
InChI=1S/C9H4Cl2F6O2/c10-3-1-4(6(18)5(11)2-3)7(19,8(12,13)14)9(15,16)17/h1-2,18-19H
InChIKey 
RYPFYYQTHNPAEL-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
T6C
Homolog
P52679

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_04642.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 47

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)