Ligand profile

ZINC1847900

Virtual-screening candidate from ZINC.

Bound to: KP13_00003 — Ribose operon repressor

Via homolog UniProt P46828 Formula C₁₅H₁₈N₂
Tanimoto 0.52
Mol. weight 226.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1847900
UniProt (similar protein)
P46828
Tanimoto
0.519
Target protein
KP13_00003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.32 Da
LogP (Crippen) 3.60
H-bond donors 2
H-bond acceptors 2
TPSA 24.06 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.20
Formula C₁₅H₁₈N₂

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 24.1
  • −1 ≤ LogP ≤ 5 3.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.3
  • LogP ≤ 5 3.60
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 24.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(NCCCNc2ccccc2)cc1
InChI 
InChI=1S/C15H18N2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2
InChIKey 
JQMRSZJEVQNIPB-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
171
Homolog
P46828

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_00003.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 36

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)