Ligand profile

ZINC79045526

Virtual-screening candidate from ZINC.

Bound to: VK055_2839 — fructose-1-6-bisphosphatase family protein

Via homolog UniProt P09467 Formula C₂₁H₃₃N₄O₅PS
Tanimoto 0.66
Mol. weight 484.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC79045526
UniProt (similar protein)
P09467
Tanimoto
0.661
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.56 Da
LogP (Crippen) 3.20
H-bond donors 3
H-bond acceptors 10
TPSA 128.71 Ų
Rotatable bonds 12
Aromatic rings 2 / 2
Heavy atoms 32
Fraction sp³ C 0.57
Formula C₂₁H₃₃N₄O₅PS

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 128.7
  • −1 ≤ LogP ≤ 5 3.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 484.6
  • LogP ≤ 5 3.20
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 128.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@H](C)NP(N[C@@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1
InChI 
InChI=1S/C21H33N4O5PS/c1-7-28-19(26)13(5)24-31(25-14(6)20(27)29-8-2)17-10-9-15(30-17)18-16(11-12(3)4)32-21(22)23-18/h9-10,12-14,24-25H,7-8,11H2,1-6H3,(H2,22,23)/t13-,14-/m0/s1
InChIKey 
JGCMEVUWRCNKKE-KBPBESRZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL259771
Homolog
P09467

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_2839.

PDB 35

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)