Ligand profile

ZINC796532631

Virtual-screening candidate from ZINC.

Bound to: KP13_00829 — Flavohemoprotein

Via homolog UniProt A6ZUP2 Formula C₁₅H₁₄Cl₂F₂N₂O₂
Tanimoto 0.58
Mol. weight 363.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC796532631
UniProt (similar protein)
A6ZUP2
Tanimoto
0.579
Target protein
KP13_00829

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 363.19 Da
LogP (Crippen) 4.52
H-bond donors 0
H-bond acceptors 4
TPSA 44.12 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.33
Formula C₁₅H₁₄Cl₂F₂N₂O₂

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 44.1
  • −1 ≤ LogP ≤ 5 4.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 363.2
  • LogP ≤ 5 4.52
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 44.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCC(F)F)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
InChI 
InChI=1S/C15H14Cl2F2N2O2/c16-10-1-2-11(12(17)7-10)13(8-21-6-5-20-9-21)23-15(22)4-3-14(18)19/h1-2,5-7,9,13-14H,3-4,8H2/t13-/m0/s1
InChIKey 
PTOZHOBKNFVXEH-ZDUSSCGKSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
ECN
Homolog
A6ZUP2

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_00829.

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)