Ligand profile

ZINC79739

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₁₁H₁₅NO₄
Tanimoto 1.00
Mol. weight 225.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC79739
UniProt (similar protein)
A8B2U2
Tanimoto
1.000
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.24 Da
LogP (Crippen) -0.59
H-bond donors 2
H-bond acceptors 5
TPSA 70.00 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 16
Fraction sp³ C 0.55
Formula C₁₁H₁₅NO₄

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 70.0
  • −1 ≤ LogP ≤ 5 -0.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.2
  • LogP ≤ 5 -0.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 70.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C[C@]2(O)OCCN(CCO)C2=CC1=O
InChI 
InChI=1S/C11H15NO4/c1-8-7-11(15)10(6-9(8)14)12(2-4-13)3-5-16-11/h6-7,13,15H,2-5H2,1H3/t11-/m0/s1
InChIKey 
YXMHFHWBMRABDD-NSHDSACASA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1496473
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)