Ligand profile

ZINC3995661

Virtual-screening candidate from ZINC.

Bound to: KP13_04463 — Putative ABC transporter periplasmic-binding protein

Via homolog UniProt P31133 Formula C₁₂H₂₈N₆
Tanimoto 0.74
Mol. weight 256.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3995661
UniProt (similar protein)
P31133
Tanimoto
0.737
Target protein
KP13_04463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.40 Da
LogP (Crippen) 1.07
H-bond donors 6
H-bond acceptors 2
TPSA 123.80 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.83
Formula C₁₂H₂₈N₆

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 123.8
  • −1 ≤ LogP ≤ 5 1.07
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 256.4
  • LogP ≤ 5 1.07
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 123.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCCCCCCCCCNC(=N)N
InChI 
InChI=1S/C12H28N6/c13-11(14)17-9-7-5-3-1-2-4-6-8-10-18-12(15)16/h1-10H2,(H4,13,14,17)(H4,15,16,18)
InChIKey 
OZZMUVKANAPKGI-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
AG2
Homolog
P31133

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_04463.

PDB 11

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)