Ligand profile

ZINC2454583

Virtual-screening candidate from ZINC.

Bound to: KP13_04485 — cytochrome cd1-nitrite reductase-like protein

Via homolog UniProt Q1Q0T4 Formula C₁₀H₂₂N₂O₄²⁺
Tanimoto 0.58
Mol. weight 234.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2454583
UniProt (similar protein)
Q1Q0T4
Tanimoto
0.579
Target protein
KP13_04485

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.30 Da
LogP (Crippen) -0.69
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.80
Formula C₁₀H₂₂N₂O₄²⁺

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 74.6
  • −1 ≤ LogP ≤ 5 -0.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.3
  • LogP ≤ 5 -0.69
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(CC[N+](C)(C)CC(=O)O)CC(=O)O
InChI 
InChI=1S/C10H20N2O4/c1-11(2,7-9(13)14)5-6-12(3,4)8-10(15)16/h5-8H2,1-4H3/p+2
InChIKey 
RXWRHHFCVYCIAB-UHFFFAOYSA-P

Provenance

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

Method
LigQ nearest_k
Query
BET
Homolog
Q1Q0T4

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_04485.

PDB 1

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

Ligand PDB entry

ZINC 1

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

Compound Similarity (Tanimoto)