Ligand profile

8T8

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

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

Via homolog PDB 5ncq UniProt P04191-2 Formula C₂₀H₁₈BrF₃N₂O
Mol. weight 439.27 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
8T8
PDB
5ncq
UniProt (similar protein)
P04191-2
Target protein
VK055_1741

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 439.27 Da
LogP (Crippen) 6.00
H-bond donors 2
H-bond acceptors 2
TPSA 37.05 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.30
Formula C₂₀H₁₈BrF₃N₂O

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 37.0
  • −1 ≤ LogP ≤ 5 6.00
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 439.3
  • LogP ≤ 5 6.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 37.0
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 
c1cc(ccc1CN[C@H]2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br
InChI 
InChI=1S/C20H18BrF3N2O/c21-13-6-4-12(5-7-13)11-25-17-3-1-2-16-15-9-8-14(27-20(22,23)24)10-18(15)26-19(16)17/h4-10,17,25-26H,1-3,11H2/t17-/m0/s1
InChIKey 
YDUCOWUNUQZJIA-KRWDZBQOSA-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)