Ligand profile

A81

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

Bound to: VK055_2682 — glutathione transferase fosA

Via homolog PDB 5wew UniProt W8UNW6 Formula C₁₅H₇Br₂N₉O₄
Mol. weight 537.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
A81
PDB
5wew
UniProt (similar protein)
W8UNW6
Target protein
VK055_2682

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 537.09 Da
LogP (Crippen) 1.85
H-bond donors 3
H-bond acceptors 9
TPSA 172.14 Ų
Rotatable bonds 3
Aromatic rings 5 / 5
Heavy atoms 30
Fraction sp³ C 0.00
Formula C₁₅H₇Br₂N₉O₄

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 172.1
  • −1 ≤ LogP ≤ 5 1.85
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 537.1
  • LogP ≤ 5 1.85
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 172.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1=C(C=NC2=C(C(=O)NN21)Br)c3c(c(n[nH]3)C4=CN5C(=C(C(=O)N5)Br)N=C4)[N+](=O)[O-]
InChI 
InChI=1S/C15H7Br2N9O4/c16-7-12-18-1-5(3-24(12)22-14(7)27)9-11(26(29)30)10(21-20-9)6-2-19-13-8(17)15(28)23-25(13)4-6/h1-4H,(H,20,21)(H,22,27)(H,23,28)
InChIKey 
ZXUYYFPIPVTPJS-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
PF00903

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_2682.

PDB 5

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

Ligand PDB entry

ZINC 20

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)