Ligand profile

CHEMBL5919883

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P15559 Formula C₃₂H₄₀N₄O₃
pchembl 8.26 ~5.5 nM
Mol. weight 528.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5919883
UniProt (similar protein)
P15559
pchembl
8.260 (~5.5 nM)
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 528.70 Da
LogP (Crippen) 5.94
H-bond donors 1
H-bond acceptors 5
TPSA 88.32 Ų
Rotatable bonds 8
Aromatic rings 3 / 6
Heavy atoms 39
Fraction sp³ C 0.56
Formula C₃₂H₄₀N₄O₃

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 88.3
  • −1 ≤ LogP ≤ 5 5.94
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 528.7
  • LogP ≤ 5 5.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 88.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC1CCC(CN2C(=O)CC3Cc4ccc(C(CC(=O)O)c5ccc6c(nnn6C)c5C)cc4C32)CC1
InChI 
InChI=1S/C32H40N4O3/c1-4-5-20-6-8-21(9-7-20)18-36-29(37)16-24-14-22-10-11-23(15-27(22)32(24)36)26(17-30(38)39)25-12-13-28-31(19(25)2)33-34-35(28)3/h10-13,15,20-21,24,26,32H,4-9,14,16-18H2,1-3H3,(H,38,39)
InChIKey 
AFBMIRAPRMYLMC-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
Activity
763324
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)