Ligand profile

ZINC14140797

Virtual-screening candidate from ZINC.

Bound to: KP13_03634 — Maltose O-acetyltransferase

Via homolog UniProt P50870 Formula C₁₃H₁₂Cl₂N₄O
Tanimoto 0.50
Mol. weight 311.17 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14140797
UniProt (similar protein)
P50870
Tanimoto
0.500
Target protein
KP13_03634

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 311.17 Da
LogP (Crippen) 3.55
H-bond donors 2
H-bond acceptors 5
TPSA 70.40 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.15
Formula C₁₃H₁₂Cl₂N₄O

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 70.4
  • −1 ≤ LogP ≤ 5 3.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 311.2
  • LogP ≤ 5 3.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 70.4
PAINS Alert

Matches PAINS filter: hzone_phenol_A(479). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)nc(N/N=C/c2cc(Cl)cc(Cl)c2O)n1
InChI 
InChI=1S/C13H12Cl2N4O/c1-7-3-8(2)18-13(17-7)19-16-6-9-4-10(14)5-11(15)12(9)20/h3-6,20H,1-2H3,(H,17,18,19)/b16-6+
InChIKey 
QDBSQIVVGVAGPQ-OMCISZLKSA-N

Provenance

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

Method
LigQ nearest_k
Query
B2M
Homolog
P50870

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_03634.

PDB 6

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

Ligand PDB entry

ZINC 26

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

Compound Similarity (Tanimoto)