Ligand profile

ZINC95817929

Virtual-screening candidate from ZINC.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P15559 Formula C₁₉H₂₈O₃
Tanimoto 0.86
Mol. weight 304.43 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95817929
UniProt (similar protein)
P15559
Tanimoto
0.865
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.43 Da
LogP (Crippen) 4.07
H-bond donors 1
H-bond acceptors 3
TPSA 54.37 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 22
Fraction sp³ C 0.58
Formula C₁₉H₂₈O₃

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 54.4
  • −1 ≤ LogP ≤ 5 4.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.4
  • LogP ≤ 5 4.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 54.4
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)=CCC[C@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChI 
InChI=1S/C19H28O3/c1-12(2)8-7-10-19(6,22)11-9-16-15(5)17(20)13(3)14(4)18(16)21/h8,22H,7,9-11H2,1-6H3/t19-/m0/s1
InChIKey 
XBCVZPHYCOXGAQ-IBGZPJMESA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1812161
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)