Ligand profile

OTK

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

Bound to: VK055_1741 — HAD ATPase, P-type, IC family protein

Via homolog PDB 3nam UniProt B6CAM1 Formula C₂₆H₃₈O₁₀
Mol. weight 510.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OTK
PDB
3nam
UniProt (similar protein)
B6CAM1
Target protein
VK055_1741

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 510.58 Da
LogP (Crippen) 1.98
H-bond donors 2
H-bond acceptors 10
TPSA 145.66 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 36
Fraction sp³ C 0.77
Formula C₂₆H₃₈O₁₀

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 145.7
  • −1 ≤ LogP ≤ 5 1.98
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 510.6
  • LogP ≤ 5 1.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 145.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC(=O)O[C@H]1C[C@]([C@H]2C[C@H]([C@@H]([C@H]2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C
InChI 
InChI=1S/C26H38O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,14,16-18,20-21,31-32H,8,10-12H2,1-7H3/b13-9-/t14-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1
InChIKey 
INROUDCDOCKFKL-SBRSFKGSSA-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
PF00122' 'PF00689

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_1741.

PDB 27

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)