Ligand profile

ZINC77273327

Virtual-screening candidate from ZINC.

Bound to: VK055_5044 — hisD

Via homolog UniProt Q8G2R2 Formula C₈H₉N₇O₆S₄
Tanimoto 0.70
Mol. weight 427.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77273327
UniProt (similar protein)
Q8G2R2
Tanimoto
0.697
Target protein
VK055_5044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.47 Da
LogP (Crippen) -1.03
H-bond donors 3
H-bond acceptors 12
TPSA 190.07 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.25
Formula C₈H₉N₇O₆S₄

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 190.1
  • −1 ≤ LogP ≤ 5 -1.03
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 427.5
  • LogP ≤ 5 -1.03
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 190.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1nnc(S(=O)(=O)NS(=O)(=O)c2nnc(NC(C)=O)s2)s1
InChI 
InChI=1S/C8H9N7O6S4/c1-3(16)9-5-11-13-7(22-5)24(18,19)15-25(20,21)8-14-12-6(23-8)10-4(2)17/h15H,1-2H3,(H,9,11,16)(H,10,12,17)
InChIKey 
IFHVLEPJWVZZBO-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
AZM
Homolog
Q8G2R2

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_5044.

PDB 3

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

Ligand PDB entry

ChEMBL 28

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)