Ligand profile

ZINC38889906

Virtual-screening candidate from ZINC.

Bound to: KP13_02302 — Propanediol utilization protein pduU

Via homolog UniProt P63746 Formula C₁₄H₃₀N₂
Tanimoto 0.50
Mol. weight 226.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38889906
UniProt (similar protein)
P63746
Tanimoto
0.500
Target protein
KP13_02302

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.41 Da
LogP (Crippen) 3.21
H-bond donors 2
H-bond acceptors 2
TPSA 38.05 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₁₄H₃₀N₂

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 38.0
  • −1 ≤ LogP ≤ 5 3.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.4
  • LogP ≤ 5 3.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 38.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCNC1CCCCCCCCCCC1
InChI 
InChI=1S/C14H30N2/c15-12-13-16-14-10-8-6-4-2-1-3-5-7-9-11-14/h14,16H,1-13,15H2
InChIKey 
PIYIMOJQPLHRLT-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
NHE
Homolog
P63746

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_02302.

PDB 1

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

Ligand PDB entry

ZINC 14

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

Compound Similarity (Tanimoto)