Ligand profile

ZINC2061000738

Virtual-screening candidate from ZINC.

Bound to: P35318

Via homolog UniProt P10997 Formula C₂₁H₂₀O₉
Tanimoto 0.74
Mol. weight 416.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2061000738
UniProt (similar protein)
P10997
Tanimoto
0.741
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.38 Da
LogP (Crippen) 0.39
H-bond donors 6
H-bond acceptors 9
TPSA 160.82 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.29
Formula C₂₁H₂₀O₉

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 160.8
  • −1 ≤ LogP ≤ 5 0.39
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 416.4
  • LogP ≤ 5 0.39
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 160.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c(-c2ccc(O)cc2)coc2c([C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)ccc12
InChI 
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18-,19+,21+/m0/s1
InChIKey 
HKEAFJYKMMKDOR-DSJBJITLSA-N

Provenance

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

Method
LigQ domain
Query
CHEMBL1945734
Homolog
P10997

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to P35318.

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)