Ligand profile

ZINC6058533

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₁₅H₁₂F₄N₈O
Tanimoto 0.84
Mol. weight 396.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6058533
UniProt (similar protein)
A8B2U2
Tanimoto
0.839
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.31 Da
LogP (Crippen) 0.81
H-bond donors 2
H-bond acceptors 9
TPSA 117.28 Ų
Rotatable bonds 1
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.27
Formula C₁₅H₁₂F₄N₈O

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 117.3
  • −1 ≤ LogP ≤ 5 0.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.3
  • LogP ≤ 5 0.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 117.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC1=NN=C(N2N=C(c3ccc(F)cc3)C[C@]2(O)C(F)(F)F)n2ncnc2C1
InChI 
InChI=1S/C15H12F4N8O/c16-9-3-1-8(2-4-9)10-6-14(28,15(17,18)19)27(25-10)13-24-23-11(20)5-12-21-7-22-26(12)13/h1-4,7,28H,5-6H2,(H2,20,23)/t14-/m0/s1
InChIKey 
COGIZPYAVUEAKW-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1308991
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)