Ligand profile

ZINC5500513

Virtual-screening candidate from ZINC.

Bound to: KP13_01017 — Lysine-arginine-ornithine-binding periplasmic protein

Via homolog UniProt P35120 Formula C₁₀H₁₃N₃O₃
Tanimoto 0.61
Mol. weight 223.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5500513
UniProt (similar protein)
P35120
Tanimoto
0.614
Target protein
KP13_01017

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.23 Da
LogP (Crippen) 0.10
H-bond donors 3
H-bond acceptors 3
TPSA 95.08 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.30
Formula C₁₀H₁₃N₃O₃

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 95.1
  • −1 ≤ LogP ≤ 5 0.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.2
  • LogP ≤ 5 0.10
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 95.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChI 
InChI=1S/C10H13N3O3/c1-6(2)9(14)13-8(10(15)16)3-7-4-11-5-12-7/h4-5,8H,1,3H2,2H3,(H,11,12)(H,13,14)(H,15,16)/t8-/m0/s1
InChIKey 
ADESRODTHOCWKB-QMMMGPOBSA-N

Provenance

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

Method
LigQ nearest_k
Query
AOZ
Homolog
P35120

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_01017.

PDB 8

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)