Ligand profile

K25

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

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog PDB 4u7f UniProt P16083 Formula C₉H₇Br₄N₃
Mol. weight 476.79 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K25
PDB
4u7f
UniProt (similar protein)
P16083
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 476.79 Da
LogP (Crippen) 4.68
H-bond donors 1
H-bond acceptors 2
TPSA 31.92 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.22
Formula C₉H₇Br₄N₃

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 31.9
  • −1 ≤ LogP ≤ 5 4.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 476.8
  • LogP ≤ 5 4.68
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 31.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br
InChI 
InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)
InChIKey 
SLPJGDQJLTYWCI-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
PF02525

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_2684.

PDB 59

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

Ligand PDB entry

ChEMBL 100

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)