Ligand profile

K78

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

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog PDB 5ai9 UniProt P34913 Formula C₂₀H₂₆BrNO
Mol. weight 376.34 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
K78
PDB
5ai9
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.34 Da
LogP (Crippen) 5.17
H-bond donors 2
H-bond acceptors 2
TPSA 32.26 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.40
Formula C₂₀H₂₆BrNO

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 32.3
  • −1 ≤ LogP ≤ 5 5.17
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 376.3
  • LogP ≤ 5 5.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 32.3
PAINS Alert

Matches PAINS filter: mannich_A(296). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2
InChI 
InChI=1S/C20H26BrNO/c1-20(2,3)17-12-16(19(23)18(21)13-17)14-22-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12-13,22-23H,7,10-11,14H2,1-3H3
InChIKey 
LIVFSGNFBWATFT-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
PF00561

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_0681.

PDB 98

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)