Ligand profile

CHEMBL570570

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P15559 Formula C₂₇H₂₄O₆
pchembl 9.74 ~0.2 nM
Mol. weight 444.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL570570
UniProt (similar protein)
P15559
pchembl
9.740 (~0.2 nM)
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.48 Da
LogP (Crippen) 4.66
H-bond donors 2
H-bond acceptors 6
TPSA 100.88 Ų
Rotatable bonds 2
Aromatic rings 4 / 6
Heavy atoms 33
Fraction sp³ C 0.33
Formula C₂₇H₂₄O₆

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 4.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 444.5
  • LogP ≤ 5 4.66
  • 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=c1oc2c3c(ccc2c(O)c1Cc1c(O)c2ccc4c(c2oc1=O)CCCC4)CCCC3
InChI 
InChI=1S/C27H24O6/c28-22-18-11-9-14-5-1-3-7-16(14)24(18)32-26(30)20(22)13-21-23(29)19-12-10-15-6-2-4-8-17(15)25(19)33-27(21)31/h9-12,28-29H,1-8,13H2
InChIKey 
JPIJTYZBTQWJKI-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)