Ligand profile

BEL

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

Bound to: VK055_1987 — oxygen-insensitive NAD(P)H nitroreductase

Via homolog PDB 1oon UniProt P38489 Formula C₁₄H₁₄Br₂N₄O₇
Mol. weight 510.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BEL
PDB
1oon
UniProt (similar protein)
P38489
Target protein
VK055_1987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 510.10 Da
LogP (Crippen) 1.60
H-bond donors 1
H-bond acceptors 8
TPSA 152.76 Ų
Rotatable bonds 11
Aromatic rings 1 / 1
Heavy atoms 27
Fraction sp³ C 0.36
Formula C₁₄H₁₄Br₂N₄O₇

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 152.8
  • −1 ≤ LogP ≤ 5 1.60
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 510.1
  • LogP ≤ 5 1.60
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 152.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O
InChI 
InChI=1S/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)
InChIKey 
LECLJMCDJUEAKI-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
PF00881

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_1987.

PDB 14

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)