Ligand profile

OHW

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

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

Via homolog PDB 6yaa UniProt P04191-2 Formula C₂₃H₃₂F₃N₃O₂
Mol. weight 439.52 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
OHW
PDB
6yaa
UniProt (similar protein)
P04191-2
Target protein
VK055_1741

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 439.52 Da
LogP (Crippen) 4.88
H-bond donors 1
H-bond acceptors 4
TPSA 40.73 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 31
Fraction sp³ C 0.65
Formula C₂₃H₃₂F₃N₃O₂

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 40.7
  • −1 ≤ LogP ≤ 5 4.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 439.5
  • LogP ≤ 5 4.88
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 40.7
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1c2ccc(cc2[nH]c1[C@H]3CCCCN3CCN4CCOCC4)OC(F)(F)F
InChI 
InChI=1S/C23H32F3N3O2/c1-2-5-19-18-8-7-17(31-23(24,25)26)16-20(18)27-22(19)21-6-3-4-9-29(21)11-10-28-12-14-30-15-13-28/h7-8,16,21,27H,2-6,9-15H2,1H3/t21-/m1/s1
InChIKey 
UNPIVXUWRQMOQC-OAQYLSRUSA-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' 'PF00690

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)