Ligand profile

ZINC2329680

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₂₄H₂₁N₂O₂⁺
Tanimoto 0.98
Mol. weight 369.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2329680
UniProt (similar protein)
A8B2U2
Tanimoto
0.975
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 369.44 Da
LogP (Crippen) 4.00
H-bond donors 2
H-bond acceptors 3
TPSA 49.27 Ų
Rotatable bonds 4
Aromatic rings 5 / 5
Heavy atoms 28
Fraction sp³ C 0.12
Formula C₂₄H₂₁N₂O₂⁺

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 49.3
  • −1 ≤ LogP ≤ 5 4.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 369.4
  • LogP ≤ 5 4.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1cccc2ccc[n+](C[C@@H](O)Cn3c4ccccc4c4ccccc43)c12
InChI 
InChI=1S/C24H20N2O2/c27-18(15-25-14-6-8-17-7-5-13-23(28)24(17)25)16-26-21-11-3-1-9-19(21)20-10-2-4-12-22(20)26/h1-14,18,27H,15-16H2/p+1/t18-/m1/s1
InChIKey 
ZZNGLWQDMUIOAM-GOSISDBHSA-O

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL603024
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)