Ligand profile

CHEMBL4435240

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P16083 Formula C₁₉H₁₉N₃O
pchembl 7.82 ~15.1 nM
Mol. weight 305.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4435240
UniProt (similar protein)
P16083
pchembl
7.820 (~15.1 nM)
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.38 Da
LogP (Crippen) 4.19
H-bond donors 1
H-bond acceptors 4
TPSA 46.51 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.16
Formula C₁₉H₁₉N₃O

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 46.5
  • −1 ≤ LogP ≤ 5 4.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 305.4
  • LogP ≤ 5 4.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2nc(C)cc(N/N=C/Cc3ccccc3)c2c1
InChI 
InChI=1S/C19H19N3O/c1-14-12-19(17-13-16(23-2)8-9-18(17)21-14)22-20-11-10-15-6-4-3-5-7-15/h3-9,11-13H,10H2,1-2H3,(H,21,22)/b20-11+
InChIKey 
QZYNTOVEKFSFFE-RGVLZGJSSA-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
Activity
Active
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)