Ligand profile

LW7

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05204 — putative oxidoreductase

Via homolog PDB 6jit UniProt D3Q3R0 Formula C₁₇H₁₇N
Mol. weight 235.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LW7
PDB
6jit
UniProt (similar protein)
D3Q3R0
Target protein
KP13_05204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.33 Da
LogP (Crippen) 3.66
H-bond donors 0
H-bond acceptors 1
TPSA 12.36 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.24
Formula C₁₇H₁₇N

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 12.4
  • −1 ≤ LogP ≤ 5 3.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.3
  • LogP ≤ 5 3.66
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 12.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)CCC2=NCCc3c2cccc3
InChI 
InChI=1S/C17H17N/c1-2-6-14(7-3-1)10-11-17-16-9-5-4-8-15(16)12-13-18-17/h1-9H,10-13H2
InChIKey 
GDEYQNLNJXESFX-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF03446' 'PF21761

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_05204.

PDB 9

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)