Ligand profile

BWQ

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

Bound to: VK055_0334 — ABC transporter family protein

Via homolog PDB 6ffc UniProt Q9UNQ0 Formula C₃₀H₄₁N₃O₅
Mol. weight 523.67 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
BWQ
PDB
6ffc
UniProt (similar protein)
Q9UNQ0
Target protein
VK055_0334

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 523.67 Da
LogP (Crippen) 4.95
H-bond donors 2
H-bond acceptors 5
TPSA 100.73 Ų
Rotatable bonds 7
Aromatic rings 2 / 5
Heavy atoms 38
Fraction sp³ C 0.63
Formula C₃₀H₄₁N₃O₅

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 100.7
  • −1 ≤ LogP ≤ 5 4.95
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 523.7
  • LogP ≤ 5 4.95
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 100.7
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 
CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC4CCCC4)C[C@@H]5N1C(=O)[C@@H](NC5=O)CCC(=O)OC(C)(C)C
InChI 
InChI=1S/C30H41N3O5/c1-17(2)14-24-27-21(20-11-10-19(15-23(20)31-27)37-18-8-6-7-9-18)16-25-28(35)32-22(29(36)33(24)25)12-13-26(34)38-30(3,4)5/h10-11,15,17-18,22,24-25,31H,6-9,12-14,16H2,1-5H3,(H,32,35)/t22-,24-,25-/m0/s1
InChIKey 
MVNIRJAHJUCHLD-HVCNVCAESA-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
PF01061

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_0334.

PDB 7

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

Ligand PDB entry

ChEMBL 33

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)