Ligand profile

ZINC122239480

Virtual-screening candidate from ZINC.

Bound to: KP13_02302 — Propanediol utilization protein pduU

Via homolog UniProt P63746 Formula C₁₄H₂₆N₂O
Tanimoto 0.50
Mol. weight 238.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC122239480
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 238.37 Da
LogP (Crippen) 2.22
H-bond donors 2
H-bond acceptors 2
TPSA 41.13 Ų
Rotatable bonds 5
Aromatic rings 0 / 2
Heavy atoms 17
Fraction sp³ C 0.93
Formula C₁₄H₂₆N₂O

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 41.1
  • −1 ≤ LogP ≤ 5 2.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.4
  • LogP ≤ 5 2.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 41.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCNC1CCCCCC1)C1CCC1
InChI 
InChI=1S/C14H26N2O/c17-14(12-6-5-7-12)16-11-10-15-13-8-3-1-2-4-9-13/h12-13,15H,1-11H2,(H,16,17)
InChIKey 
QOXCAPIECPVOFN-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)