Ligand profile

ZINC675038108

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q93NW7 Formula C₉H₂₁N₅O₂
Tanimoto 0.56
Mol. weight 231.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC675038108
UniProt (similar protein)
Q93NW7
Tanimoto
0.556
Target protein
KP13_04825

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.30 Da
LogP (Crippen) -1.49
H-bond donors 6
H-bond acceptors 5
TPSA 123.26 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.78
Formula C₉H₂₁N₅O₂

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 123.3
  • −1 ≤ LogP ≤ 5 -1.49
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 231.3
  • LogP ≤ 5 -1.49
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 123.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(NC)C(=N)NCCC[C@H](N)C(=O)O
InChI 
InChI=1S/C9H21N5O2/c1-12-8(13-2)7(11)14-5-3-4-6(10)9(15)16/h6,8,12-13H,3-5,10H2,1-2H3,(H2,11,14)(H,15,16)/t6-/m0/s1
InChIKey 
HCASFCGLRLJASN-LURJTMIESA-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)