Ligand profile

ZINC31393708

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P35120 Formula C₆H₁₀N₃O₅P
Tanimoto 0.62
Mol. weight 235.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31393708
UniProt (similar protein)
P35120
Tanimoto
0.619
Target protein
KP13_01017

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.14 Da
LogP (Crippen) -0.91
H-bond donors 5
H-bond acceptors 3
TPSA 135.54 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.33
Formula C₆H₁₀N₃O₅P

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 135.5
  • −1 ≤ LogP ≤ 5 -0.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.1
  • LogP ≤ 5 -0.91
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 135.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@H](Cc1c[nH]cn1)NP(=O)(O)O
InChI 
InChI=1S/C6H10N3O5P/c10-6(11)5(9-15(12,13)14)1-4-2-7-3-8-4/h2-3,5H,1H2,(H,7,8)(H,10,11)(H3,9,12,13,14)/t5-/m0/s1
InChIKey 
FDIKHVQUPVCJFA-YFKPBYRVSA-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)