Ligand profile

ZINC4876777

Virtual-screening candidate from ZINC.

Bound to: VK055_0569 — ribonucleoside hydrolase 1

Via homolog UniProt P33022 Formula C₁₁H₁₄N₄O₅
Tanimoto 0.70
Mol. weight 282.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4876777
UniProt (similar protein)
P33022
Tanimoto
0.702
Target protein
VK055_0569

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.26 Da
LogP (Crippen) -1.88
H-bond donors 4
H-bond acceptors 8
TPSA 133.49 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.55
Formula C₁₁H₁₄N₄O₅

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 133.5
  • −1 ≤ LogP ≤ 5 -1.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.3
  • LogP ≤ 5 -1.88
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 133.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C11H14N4O5/c1-4-6(16)7(17)8(18)11(20-4)15-3-14-5-9(15)12-2-13-10(5)19/h2-4,6-8,11,16-18H,1H3,(H,12,13,19)/t4-,6+,7+,8+,11-/m1/s1
InChIKey 
RSNBCGPCWSPXDC-NEIIFZKFSA-N

Provenance

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

Method
LigQ nearest_k
Query
NOS
Homolog
P33022

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_0569.

PDB 6

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

Ligand PDB entry

ChEMBL 1

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)