Ligand profile

9UM

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

Bound to: VK055_0268 — yceI-like domain protein

Via homolog PDB 5w30 UniProt Q0PB90 Formula C₁₀H₁₁BrN₂O₂
Mol. weight 271.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9UM
PDB
5w30
UniProt (similar protein)
Q0PB90
Target protein
VK055_0268

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.11 Da
LogP (Crippen) 1.02
H-bond donors 0
H-bond acceptors 4
TPSA 42.96 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.40
Formula C₁₀H₁₁BrN₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 43.0
  • −1 ≤ LogP ≤ 5 1.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.1
  • LogP ≤ 5 1.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 43.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C
InChI 
InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3
InChIKey 
AHEWZZJEDQVLOP-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
PF04264

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_0268.

PDB 7

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)