Ligand profile

CHEMBL568720

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P15559 Formula C₁₉H₈Br₄O₆
pchembl 8.31 ~4.9 nM
Mol. weight 651.88 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL568720
UniProt (similar protein)
P15559
pchembl
8.310 (~4.9 nM)
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 651.88 Da
LogP (Crippen) 5.95
H-bond donors 2
H-bond acceptors 6
TPSA 100.88 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.05
Formula C₁₉H₈Br₄O₆

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 100.9
  • −1 ≤ LogP ≤ 5 5.95
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 651.9
  • LogP ≤ 5 5.95
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 100.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1oc2c(Br)cc(Br)cc2c(O)c1Cc1c(O)c2cc(Br)cc(Br)c2oc1=O
InChI 
InChI=1S/C19H8Br4O6/c20-6-1-8-14(24)10(18(26)28-16(8)12(22)3-6)5-11-15(25)9-2-7(21)4-13(23)17(9)29-19(11)27/h1-4,24-25H,5H2
InChIKey 
XFTLHSAQRJFORO-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
ChEMBL
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 60

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

Ligand PDB entry

ChEMBL 99

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)