Ligand profile

ZINC3623226

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₉H₆N₆O₄
Tanimoto 0.81
Mol. weight 262.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3623226
UniProt (similar protein)
A8B2U2
Tanimoto
0.806
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 262.18 Da
LogP (Crippen) -0.33
H-bond donors 1
H-bond acceptors 7
TPSA 134.62 Ų
Rotatable bonds 1
Aromatic rings 4 / 4
Heavy atoms 19
Fraction sp³ C 0.22
Formula C₉H₆N₆O₄

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 134.6
  • −1 ≤ LogP ≤ 5 -0.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 262.2
  • LogP ≤ 5 -0.33
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 134.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1nc2c3no[n+]([O-])c3c3no[n+]([O-])c3c2[nH]1
InChI 
InChI=1S/C9H6N6O4/c1-2-3-10-4-5(11-3)8-7(13-19-14(8)16)9-6(4)12-18-15(9)17/h2H2,1H3,(H,10,11)
InChIKey 
JCALPTOBMSSINF-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
CHEMBL1455957
Homolog
A8B2U2

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00165.

PDB 6

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)