Ligand profile

ZINC310240976

Virtual-screening candidate from ZINC.

Bound to: KP13_00039 — Putative permease

Via homolog UniProt G5EB00 Formula C₁₀H₁₅N₅O₂
Tanimoto 0.51
Mol. weight 237.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC310240976
UniProt (similar protein)
G5EB00
Tanimoto
0.509
Target protein
KP13_00039

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.26 Da
LogP (Crippen) 0.32
H-bond donors 1
H-bond acceptors 6
TPSA 88.53 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.50
Formula C₁₀H₁₅N₅O₂

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 88.5
  • −1 ≤ LogP ≤ 5 0.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.3
  • LogP ≤ 5 0.32
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 88.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN(c2nccc(N)c2[N+](=O)[O-])CC1
InChI 
InChI=1S/C10H15N5O2/c1-13-4-6-14(7-5-13)10-9(15(16)17)8(11)2-3-12-10/h2-3H,4-7H2,1H3,(H2,11,12)
InChIKey 
IUEZORSCNGPVFV-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
CHEMBL4176165
Homolog
G5EB00

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_00039.

ChEMBL 4

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

Compound Potency (pchembl)

ZINC 5

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

Compound Similarity (Tanimoto)