Ligand profile

ZINC17312285

Virtual-screening candidate from ZINC.

Bound to: VK055_4511 — ribonucleoside-diphosphate reductase, alpha subunit

Via homolog UniProt P23921 Formula C₂₃H₁₈N₄O₂S
Tanimoto 0.66
Mol. weight 414.49 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17312285
UniProt (similar protein)
P23921
Tanimoto
0.659
Target protein
VK055_4511

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.49 Da
LogP (Crippen) 4.24
H-bond donors 4
H-bond acceptors 5
TPSA 89.24 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.00
Formula C₂₃H₁₈N₄O₂S

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 89.2
  • −1 ≤ LogP ≤ 5 4.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 414.5
  • LogP ≤ 5 4.24
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 89.2
PAINS Alert

Matches PAINS filter: hzone_phenol_A(479). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccc2ccccc2c1/C=N\NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChI 
InChI=1S/C23H18N4O2S/c28-21-11-9-15-5-1-3-7-17(15)19(21)13-24-26-23(30)27-25-14-20-18-8-4-2-6-16(18)10-12-22(20)29/h1-14,28-29H,(H2,26,27,30)/b24-13-,25-14+
InChIKey 
VEMDZVIIABTOEZ-LZCXMDQRSA-N

Provenance

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

Method
LigQ nearest_k
Query
7LL
Homolog
P23921

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_4511.

PDB 14

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 9

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)