Ligand profile

BQ1

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

Bound to: KP13_00019 — ATP synthase subunit a

Via homolog PDB 7jgc UniProt A0R206 Formula C₃₂H₃₁BrN₂O₂
Mol. weight 555.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BQ1
PDB
7jgc
UniProt (similar protein)
A0R206
Target protein
KP13_00019

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 555.52 Da
LogP (Crippen) 7.13
H-bond donors 1
H-bond acceptors 4
TPSA 45.59 Ų
Rotatable bonds 8
Aromatic rings 5 / 5
Heavy atoms 37
Fraction sp³ C 0.22
Formula C₃₂H₃₁BrN₂O₂

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 45.6
  • −1 ≤ LogP ≤ 5 7.13
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 555.5
  • LogP ≤ 5 7.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 45.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CC[C@@](c1cccc2c1cccc2)([C@H](c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O
InChI 
InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
InChIKey 
QUIJNHUBAXPXFS-XLJNKUFUSA-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
PF00119' 'PF00137

External resources

Open this ligand in third-party databases and cheminformatics tools.