Ligand profile

CHEMBL6065265

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P15559 Formula C₃₂H₃₆N₄O₄
pchembl 8.26 ~5.5 nM
Mol. weight 540.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6065265
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 540.66 Da
LogP (Crippen) 5.55
H-bond donors 1
H-bond acceptors 7
TPSA 89.71 Ų
Rotatable bonds 6
Aromatic rings 4 / 6
Heavy atoms 40
Fraction sp³ C 0.41
Formula C₃₂H₃₆N₄O₄

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 89.7
  • −1 ≤ LogP ≤ 5 5.55
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 540.7
  • LogP ≤ 5 5.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 89.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)CN(C1CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5C)c4C)cc31)CC(C)(C)O2
InChI 
InChI=1S/C32H36N4O4/c1-19-24(10-12-28-31(19)33-34-35(28)4)25(16-30(37)38)21-7-6-20-8-11-27(26(20)15-21)36-17-22-14-23(39-5)9-13-29(22)40-32(2,3)18-36/h6-7,9-10,12-15,25,27H,8,11,16-18H2,1-5H3,(H,37,38)
InChIKey 
NEOWPWYMPHHUCN-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
763329
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)