Ligand profile

WPF

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

Bound to: KP13_00305 — Glutathione reductase

Via homolog PDB 2wpf UniProt Q389T8 Formula C₂₁H₂₆ClN₃
Mol. weight 355.91 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
WPF
PDB
2wpf
UniProt (similar protein)
Q389T8
Target protein
KP13_00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.91 Da
LogP (Crippen) 5.06
H-bond donors 0
H-bond acceptors 3
TPSA 18.84 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.38
Formula C₂₁H₂₆ClN₃

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 18.8
  • −1 ≤ LogP ≤ 5 5.06
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 355.9
  • LogP ≤ 5 5.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 18.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1)[C@H]2c3cc(ccc3N=C(N2CCCN(C)C)C)Cl
InChI 
InChI=1S/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3/t21-/m0/s1
InChIKey 
RZVYHDCYMAMDJY-NRFANRHFSA-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)