Ligand profile

Q3B

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

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

Via homolog PDB 5ali UniProt P34913 Formula C₂₇H₂₆N₈O₃S
Mol. weight 542.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
Q3B
PDB
5ali
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 542.63 Da
LogP (Crippen) 5.03
H-bond donors 3
H-bond acceptors 10
TPSA 142.10 Ų
Rotatable bonds 7
Aromatic rings 5 / 6
Heavy atoms 39
Fraction sp³ C 0.22
Formula C₂₇H₂₆N₈O₃S

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 142.1
  • −1 ≤ LogP ≤ 5 5.03
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 542.6
  • LogP ≤ 5 5.03
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 142.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3)C[C@@H]4CCCO4)c5nc6c(ncnc6s5)N
InChI 
InChI=1S/C27H26N8O3S/c1-37-19-9-7-17(8-10-19)32-27(36)33-18-5-2-4-16(12-18)21-23(35(15-31-21)13-20-6-3-11-38-20)26-34-22-24(28)29-14-30-25(22)39-26/h2,4-5,7-10,12,14-15,20H,3,6,11,13H2,1H3,(H2,28,29,30)(H2,32,33,36)/t20-/m0/s1
InChIKey 
ABVBWRLOEHXZBY-FQEVSTJZSA-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)