Ligand profile

ZINC4543782

Virtual-screening candidate from ZINC.

Bound to: KP13_04825 — High-molecular-weight protein 1

Via homolog UniProt Q93NW7 Formula C₈H₁₈N₄O₂
Tanimoto 0.57
Mol. weight 202.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4543782
UniProt (similar protein)
Q93NW7
Tanimoto
0.571
Target protein
KP13_04825

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.26 Da
LogP (Crippen) -0.74
H-bond donors 4
H-bond acceptors 3
TPSA 102.44 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.75
Formula C₈H₁₈N₄O₂

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 102.4
  • −1 ≤ LogP ≤ 5 -0.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.3
  • LogP ≤ 5 -0.74
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 102.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C(=N)NCCC[C@@H](N)C(=O)O
InChI 
InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m1/s1
InChIKey 
YDGMGEXADBMOMJ-ZCFIWIBFSA-N

Provenance

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

Method
LigQ nearest_k
Query
ARG
Homolog
Q93NW7

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_04825.

PDB 9

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)