Ligand profile

ZINC70665010

Virtual-screening candidate from ZINC.

Bound to: KP13_02266 — Transcriptional activator protein lysR

Via homolog UniProt P06614 Formula C₁₆H₃₃NO₃
Tanimoto 0.57
Mol. weight 287.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC70665010
UniProt (similar protein)
P06614
Tanimoto
0.567
Target protein
KP13_02266

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.44 Da
LogP (Crippen) 3.73
H-bond donors 2
H-bond acceptors 3
TPSA 72.55 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.94
Formula C₁₆H₃₃NO₃

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 72.5
  • −1 ≤ LogP ≤ 5 3.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 287.4
  • LogP ≤ 5 3.73
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 72.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCOC[C@@H](N)C(=O)O
InChI 
InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)/t15-/m1/s1
InChIKey 
IHLUAFQQQDFWPJ-OAHLLOKOSA-N

Provenance

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

Method
LigQ nearest_k
Query
OAS
Homolog
P06614

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_02266.

PDB 6

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)