Ligand profile

ZINC6095299

Virtual-screening candidate from ZINC.

Bound to: KP13_00321 — Nickel-binding periplasmic protein

Via homolog UniProt P33590 Formula C₁₁H₁₇NO₃
Tanimoto 0.56
Mol. weight 211.26 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6095299
UniProt (similar protein)
P33590
Tanimoto
0.562
Target protein
KP13_00321

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.26 Da
LogP (Crippen) 0.18
H-bond donors 3
H-bond acceptors 4
TPSA 63.93 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.45
Formula C₁₁H₁₇NO₃

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 63.9
  • −1 ≤ LogP ≤ 5 0.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.3
  • LogP ≤ 5 0.18
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 63.9
PAINS Alert

Matches PAINS filter: mannich_A(296). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCN(CCO)Cc1ccccc1O
InChI 
InChI=1S/C11H17NO3/c13-7-5-12(6-8-14)9-10-3-1-2-4-11(10)15/h1-4,13-15H,5-9H2
InChIKey 
HELHBQQQHPNNME-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
BHN
Homolog
P33590

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)