Ligand profile

ZINC136782209

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P23921 Formula C₁₁H₁₃F₂N₃O₅
Tanimoto 0.67
Mol. weight 305.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC136782209
UniProt (similar protein)
P23921
Tanimoto
0.667
Target protein
VK055_4511

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.24 Da
LogP (Crippen) -0.91
H-bond donors 3
H-bond acceptors 7
TPSA 113.68 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.55
Formula C₁₁H₁₃F₂N₃O₅

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 113.7
  • −1 ≤ LogP ≤ 5 -0.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 305.2
  • LogP ≤ 5 -0.91
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 113.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChI 
InChI=1S/C11H13F2N3O5/c1-5(18)14-7-2-3-16(10(20)15-7)9-11(12,13)8(19)6(4-17)21-9/h2-3,6,8-9,17,19H,4H2,1H3,(H,14,15,18,20)/t6-,8-,9-/m1/s1
InChIKey 
ANAFZSZOZIXNFX-FTLITQJKSA-N

Provenance

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

Method
LigQ nearest_k
Query
GEO
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)