Ligand profile

2QW

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

Bound to: VK055_4295 — peptidase M16 inactive domain protein

Via homolog PDB 4pf7 UniProt P14735 Formula C₂₀H₃₁N₃O₂Se
Mol. weight 424.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2QW
PDB
4pf7
UniProt (similar protein)
P14735
Target protein
VK055_4295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 424.45 Da
LogP (Crippen) 2.89
H-bond donors 3
H-bond acceptors 3
TPSA 84.22 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.60
Formula C₂₀H₃₁N₃O₂Se

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 84.2
  • −1 ≤ LogP ≤ 5 2.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 424.4
  • LogP ≤ 5 2.89
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 84.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC[Se]C)N
InChI 
InChI=1S/C20H31N3O2Se/c1-14-8-10-16(11-9-14)22-20(25)18(15-6-4-3-5-7-15)23-19(24)17(21)12-13-26-2/h8-11,15,17-18H,3-7,12-13,21H2,1-2H3,(H,22,25)(H,23,24)/t17-,18-/m0/s1
InChIKey 
VAUYIWWHFJNKTF-ROUUACIJSA-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
PF05193

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4295.

PDB 15

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

Ligand PDB entry

ChEMBL 12

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)