Ligand profile

ZINC218761131

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P35120 Formula C₁₂H₁₅N₅O₂
Tanimoto 0.57
Mol. weight 261.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC218761131
UniProt (similar protein)
P35120
Tanimoto
0.574
Target protein
KP13_01017

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.29 Da
LogP (Crippen) 0.29
H-bond donors 3
H-bond acceptors 5
TPSA 103.79 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.33
Formula C₁₂H₁₅N₅O₂

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 103.8
  • −1 ≤ LogP ≤ 5 0.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 0.29
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 103.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1
InChI 
InChI=1S/C12H15N5O2/c1-8-14-3-9(4-15-8)5-16-11(12(18)19)2-10-6-13-7-17-10/h3-4,6-7,11,16H,2,5H2,1H3,(H,13,17)(H,18,19)/t11-/m0/s1
InChIKey 
LSNDKLCGJHSXSX-NSHDSACASA-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)