Ligand profile

ZINC4977317

Virtual-screening candidate from ZINC.

Bound to: KP13_02344 — moeB family protein

Via homolog UniProt O94609 Formula C₁₄H₃₂N₂
Tanimoto 0.65
Mol. weight 228.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4977317
UniProt (similar protein)
O94609
Tanimoto
0.650
Target protein
KP13_02344

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.42 Da
LogP (Crippen) 3.33
H-bond donors 2
H-bond acceptors 2
TPSA 24.06 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₁₄H₃₂N₂

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 24.1
  • −1 ≤ LogP ≤ 5 3.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.4
  • LogP ≤ 5 3.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 24.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCNCCCCCCNCCCC
InChI 
InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3
InChIKey 
VZRUGPJUVWRHKM-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
8E7
Homolog
O94609

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_02344.

PDB 10

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

Ligand PDB entry

ChEMBL 31

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)