Ligand profile

ZINC4837433

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₁₈H₂₅N₅O₂S
Tanimoto 1.00
Mol. weight 375.50 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4837433
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 375.50 Da
LogP (Crippen) 3.21
H-bond donors 2
H-bond acceptors 7
TPSA 90.71 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 26
Fraction sp³ C 0.56
Formula C₁₈H₂₅N₅O₂S

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 90.7
  • −1 ≤ LogP ≤ 5 3.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 375.5
  • LogP ≤ 5 3.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 90.7
PAINS Alert

Matches PAINS filter: het_thio_6_ene(2). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1ncnc2c1N=C1CC(C)(C)CC(NCCCC(=O)O)=C1S2
InChI 
InChI=1S/C18H25N5O2S/c1-18(2)8-11(19-7-5-6-13(24)25)15-12(9-18)22-14-16(23(3)4)20-10-21-17(14)26-15/h10,19H,5-9H2,1-4H3,(H,24,25)
InChIKey 
WSFNMZBBWZWOCD-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
CHEMBL1537400
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)