Ligand profile

ZINC218761239

Virtual-screening candidate from ZINC.

Bound to: KP13_00321 — Nickel-binding periplasmic protein

Via homolog UniProt Q2FVE7 Formula C₁₃H₁₇N₅O₂
Tanimoto 0.57
Mol. weight 275.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC218761239
UniProt (similar protein)
Q2FVE7
Tanimoto
0.566
Target protein
KP13_00321

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 275.31 Da
LogP (Crippen) 0.55
H-bond donors 3
H-bond acceptors 5
TPSA 103.79 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.38
Formula C₁₃H₁₇N₅O₂

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 0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 275.3
  • LogP ≤ 5 0.55
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 103.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1
InChI 
InChI=1S/C13H17N5O2/c1-2-12-16-5-9(6-17-12)4-15-11(13(19)20)3-10-7-14-8-18-10/h5-8,11,15H,2-4H2,1H3,(H,14,18)(H,19,20)/t11-/m0/s1
InChIKey 
SARVWZWFGFAWES-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
8UX
Homolog
Q2FVE7

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_00321.

PDB 16

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)