Ligand profile

ZINC3845163

Virtual-screening candidate from ZINC.

Bound to: KP13_01490 — Sulphatase-modifying factor domain-containing protein

Via homolog UniProt D1A7C3 Formula C₁₆H₂₀N₂
Tanimoto 0.57
Mol. weight 240.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3845163
UniProt (similar protein)
D1A7C3
Tanimoto
0.565
Target protein
KP13_01490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.35 Da
LogP (Crippen) 3.42
H-bond donors 2
H-bond acceptors 2
TPSA 52.04 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.25
Formula C₁₆H₂₀N₂

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 52.0
  • −1 ≤ LogP ≤ 5 3.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 3.42
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 52.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccccc1CCCCc1ccccc1N
InChI 
InChI=1S/C16H20N2/c17-15-11-5-3-9-13(15)7-1-2-8-14-10-4-6-12-16(14)18/h3-6,9-12H,1-2,7-8,17-18H2
InChIKey 
AZQSFIFVCNMUME-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_01490.

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)