Ligand profile

ZINC247754165

Virtual-screening candidate from ZINC.

Bound to: KP13_05435 — putative permease

Via homolog UniProt D6R8X8 Formula C₁₆H₂₀N₄O₂
Tanimoto 0.67
Mol. weight 300.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC247754165
UniProt (similar protein)
D6R8X8
Tanimoto
0.674
Target protein
KP13_05435

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.36 Da
LogP (Crippen) 0.43
H-bond donors 4
H-bond acceptors 3
TPSA 100.01 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.38
Formula C₁₆H₂₀N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 100.0
  • −1 ≤ LogP ≤ 5 0.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.4
  • LogP ≤ 5 0.43
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 100.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChI 
InChI=1S/C16H20N4O2/c17-7-3-6-13-15(21)20-14(16(22)19-13)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18H,3,6-8,17H2,(H,19,22)(H,20,21)/t13-,14+/m0/s1
InChIKey 
VJCZCIREHNJHFR-UONOGXRCSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
I5H
Homolog
D6R8X8

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_05435.

PDB 5

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)