Ligand profile

ZINC169422275

Virtual-screening candidate from ZINC.

Bound to: KP13_01487 — Sulphatase-modifying factor domain-containing protein

Via homolog UniProt D1A7C3 Formula C₂₁H₂₄N₄
Tanimoto 0.54
Mol. weight 332.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC169422275
UniProt (similar protein)
D1A7C3
Tanimoto
0.542
Target protein
KP13_01487

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.45 Da
LogP (Crippen) 3.64
H-bond donors 3
H-bond acceptors 4
TPSA 81.30 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.14
Formula C₂₁H₂₄N₄

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 81.3
  • −1 ≤ LogP ≤ 5 3.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.5
  • LogP ≤ 5 3.64
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 81.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccccc1CN(Cc1ccccc1N)Cc1ccccc1N
InChI 
InChI=1S/C21H24N4/c22-19-10-4-1-7-16(19)13-25(14-17-8-2-5-11-20(17)23)15-18-9-3-6-12-21(18)24/h1-12H,13-15,22-24H2
InChIKey 
WXRQKRPHXWCUBP-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
SOA
Homolog
D1A7C3

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_01487.

PDB 4

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

Ligand PDB entry

ZINC 10

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

Compound Similarity (Tanimoto)