Ligand profile

ZINC391457

Virtual-screening candidate from ZINC.

Bound to: KP13_00619 — Phosphatase

Via homolog UniProt P34913 Formula C₁₂H₉Cl₂N₃O
Tanimoto 0.77
Mol. weight 282.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC391457
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 282.13 Da
LogP (Crippen) 4.03
H-bond donors 2
H-bond acceptors 2
TPSA 54.02 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₂H₉Cl₂N₃O

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 54.0
  • −1 ≤ LogP ≤ 5 4.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.1
  • LogP ≤ 5 4.03
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 54.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccncc1)Nc1ccc(Cl)c(Cl)c1
InChI 
InChI=1S/C12H9Cl2N3O/c13-10-2-1-9(7-11(10)14)17-12(18)16-8-3-5-15-6-4-8/h1-7H,(H2,15,16,17,18)
InChIKey 
QYRXFPKGJAFCBW-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)