Ligand profile

E6A

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

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog PDB 5eai UniProt P15559 Formula C₂₀H₁₃BrO₅
Mol. weight 413.22 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
E6A
PDB
5eai
UniProt (similar protein)
P15559
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 413.22 Da
LogP (Crippen) 2.50
H-bond donors 1
H-bond acceptors 5
TPSA 88.51 Ų
Rotatable bonds 1
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.20
Formula C₂₀H₁₃BrO₅

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 88.5
  • −1 ≤ LogP ≤ 5 2.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.2
  • LogP ≤ 5 2.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 88.5
PAINS Alert

Matches PAINS filter: keto_keto_gamma(5). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)C(=O)[C@@H]([C@H](C2=O)O)[C@@H]3[C@@H](C(=O)c4ccccc4C3=O)Br
InChI 
InChI=1S/C20H13BrO5/c21-15-13(16(22)9-5-1-3-7-11(9)18(15)24)14-17(23)10-6-2-4-8-12(10)19(25)20(14)26/h1-8,13-15,20,26H/t13-,14+,15+,20-/m1/s1
InChIKey 
OKRIVCINKCLENI-OHNQJVKOSA-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)