Ligand profile

CTC

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

Bound to: VK055_4140 — 2-polyprenyl-6-methoxyphenol 4-hydroxylase

Via homolog PDB 5tui UniProt A0A059WYP6 Formula C₂₂H₂₃ClN₂O₈
Mol. weight 478.89 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CTC
PDB
5tui
UniProt (similar protein)
A0A059WYP6
Target protein
VK055_4140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.89 Da
LogP (Crippen) 0.44
H-bond donors 6
H-bond acceptors 9
TPSA 181.62 Ų
Rotatable bonds 2
Aromatic rings 1 / 4
Heavy atoms 33
Fraction sp³ C 0.41
Formula C₂₂H₂₃ClN₂O₈

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 181.6
  • −1 ≤ LogP ≤ 5 0.44
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 478.9
  • LogP ≤ 5 0.44
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 181.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O
InChI 
InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
InChIKey 
CYDMQBQPVICBEU-XRNKAMNCSA-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
PF01494

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_4140.

PDB 11

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

Ligand PDB entry

ChEMBL 1

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)