Ligand profile

WP6

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

Bound to: KP13_00305 — Glutathione reductase

Via homolog PDB 2wp6 UniProt Q389T8 Formula C₂₂H₁₉ClN₂
Mol. weight 346.86 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
WP6
PDB
2wp6
UniProt (similar protein)
Q389T8
Target protein
KP13_00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.86 Da
LogP (Crippen) 6.00
H-bond donors 0
H-bond acceptors 2
TPSA 15.60 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.14
Formula C₂₂H₁₉ClN₂

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 15.6
  • −1 ≤ LogP ≤ 5 6.00
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 346.9
  • LogP ≤ 5 6.00
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 15.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=Nc2ccc(cc2[C@@H](N1Cc3ccccc3)c4ccccc4)Cl
InChI 
InChI=1S/C22H19ClN2/c1-16-24-21-13-12-19(23)14-20(21)22(18-10-6-3-7-11-18)25(16)15-17-8-4-2-5-9-17/h2-14,22H,15H2,1H3/t22-/m0/s1
InChIKey 
HYYQDTGAVFYWEW-QFIPXVFZSA-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
PF07992

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_00305.

PDB 23

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)