Ligand profile

ZINC6576219

Virtual-screening candidate from ZINC.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P15559 Formula C₂₅H₁₄O₆
Tanimoto 1.00
Mol. weight 410.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6576219
UniProt (similar protein)
P15559
Tanimoto
1.000
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 410.38 Da
LogP (Crippen) 4.89
H-bond donors 1
H-bond acceptors 6
TPSA 89.88 Ų
Rotatable bonds 1
Aromatic rings 5 / 6
Heavy atoms 31
Fraction sp³ C 0.04
Formula C₂₅H₁₄O₆

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 89.9
  • −1 ≤ LogP ≤ 5 4.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 410.4
  • LogP ≤ 5 4.89
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 89.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1oc2ccccc2c(O)c1[C@H]1c2ccccc2Oc2c1c(=O)oc1ccccc21
InChI 
InChI=1S/C25H14O6/c26-22-14-8-2-5-11-17(14)30-24(27)20(22)19-13-7-1-4-10-16(13)29-23-15-9-3-6-12-18(15)31-25(28)21(19)23/h1-12,19,26H/t19-/m1/s1
InChIKey 
OALUGYLIPAUKCN-LJQANCHMSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL32926
Homolog
P15559

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)