Ligand profile

CHEMBL3770215

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P16083 Formula C₁₉H₁₇BrN₂O₃
pchembl 7.57 ~26.9 nM
Mol. weight 401.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3770215
UniProt (similar protein)
P16083
pchembl
7.570 (~26.9 nM)
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 401.26 Da
LogP (Crippen) 4.75
H-bond donors 3
H-bond acceptors 3
TPSA 100.31 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.05
Formula C₁₉H₁₇BrN₂O₃

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 100.3
  • −1 ≤ LogP ≤ 5 4.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 401.3
  • LogP ≤ 5 4.75
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 100.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(Br)cc3)o2)cc1
InChI 
InChI=1S/C17H13BrN2O.C2H4O2/c18-14-7-5-12(6-8-14)16-10-9-15(21-16)11-1-3-13(4-2-11)17(19)20;1-2(3)4/h1-10H,(H3,19,20);1H3,(H,3,4)
InChIKey 
QPZSMDYUZHYYRE-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)