Ligand profile

ZINC276242

Virtual-screening candidate from ZINC.

Bound to: KP13_00619 — Phosphatase

Via homolog UniProt P34913 Formula C₁₃H₉Cl₂FN₂O
Tanimoto 0.77
Mol. weight 299.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC276242
UniProt (similar protein)
P34913
Tanimoto
0.767
Target protein
KP13_00619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 299.13 Da
LogP (Crippen) 4.78
H-bond donors 2
H-bond acceptors 1
TPSA 41.13 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₃H₉Cl₂FN₂O

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 41.1
  • −1 ≤ LogP ≤ 5 4.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 299.1
  • LogP ≤ 5 4.78
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 41.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1
InChI 
InChI=1S/C13H9Cl2FN2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-12(16)11(15)7-10/h1-7H,(H2,17,18,19)
InChIKey 
NZFDVLKKZLIUBL-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
CHEMBL1076347
Homolog
P34913

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_00619.

PDB 104

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)