Ligand profile

IW8

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

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog PDB 4tor UniProt O95271 Formula C₂₅H₂₈BrN₃O₄S
Mol. weight 546.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
IW8
PDB
4tor
UniProt (similar protein)
O95271
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 546.49 Da
LogP (Crippen) 4.83
H-bond donors 0
H-bond acceptors 5
TPSA 79.69 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.36
Formula C₂₅H₂₈BrN₃O₄S

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 79.7
  • −1 ≤ LogP ≤ 5 4.83
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 546.5
  • LogP ≤ 5 4.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 79.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(c1cccc(c1)C)C(=O)C2CCN(CC2)S(=O)(=O)c3cc4c(ccn4C(=O)C)cc3Br
InChI 
InChI=1S/C25H28BrN3O4S/c1-4-28(21-7-5-6-17(2)14-21)25(31)19-8-11-27(12-9-19)34(32,33)24-16-23-20(15-22(24)26)10-13-29(23)18(3)30/h5-7,10,13-16,19H,4,8-9,11-12H2,1-3H3
InChIKey 
PCDHUAUNNCKKQB-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
PF00644

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_3566.

PDB 124

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

Ligand PDB entry

ChEMBL 100

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)