Ligand profile

ZINC14000457

Virtual-screening candidate from ZINC.

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

Via homolog UniProt D1A7C3 Formula C₁₁H₁₈N₂O₂
Tanimoto 0.54
Mol. weight 210.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14000457
UniProt (similar protein)
D1A7C3
Tanimoto
0.536
Target protein
KP13_01487

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.28 Da
LogP (Crippen) 0.06
H-bond donors 3
H-bond acceptors 4
TPSA 69.72 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.45
Formula C₁₁H₁₈N₂O₂

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 69.7
  • −1 ≤ LogP ≤ 5 0.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.3
  • LogP ≤ 5 0.06
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 69.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccccc1CN(CCO)CCO
InChI 
InChI=1S/C11H18N2O2/c12-11-4-2-1-3-10(11)9-13(5-7-14)6-8-15/h1-4,14-15H,5-9,12H2
InChIKey 
OCKCQEOQGAQADC-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)