Ligand profile

1TC

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

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog PDB 5adt UniProt Q9H2K2 Formula C₂₅H₂₆ClN₃O₅
Mol. weight 483.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1TC
PDB
5adt
UniProt (similar protein)
Q9H2K2
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.95 Da
LogP (Crippen) 4.38
H-bond donors 2
H-bond acceptors 6
TPSA 102.69 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.32
Formula C₂₅H₂₆ClN₃O₅

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 102.7
  • −1 ≤ LogP ≤ 5 4.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 484.0
  • LogP ≤ 5 4.38
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 102.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(o1)C(=O)Nc2ccc(c(c2)Cl)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC
InChI 
InChI=1S/C25H26ClN3O5/c1-16-27-14-22(34-16)24(31)29-18-5-8-20(21(26)13-18)23(30)28-15-25(9-11-33-12-10-25)17-3-6-19(32-2)7-4-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,28,30)(H,29,31)
InChIKey 
WOVOBLGUSQNZJX-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)