Ligand profile

ZINC11524418

Virtual-screening candidate from ZINC.

Bound to: P35318

Via homolog UniProt P10997 Formula C₂₁H₂₀O₉S
Tanimoto 0.76
Mol. weight 448.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11524418
UniProt (similar protein)
P10997
Tanimoto
0.756
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 448.45 Da
LogP (Crippen) 2.85
H-bond donors 2
H-bond acceptors 8
TPSA 136.43 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 31
Fraction sp³ C 0.14
Formula C₂₁H₂₀O₉S

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 136.4
  • −1 ≤ LogP ≤ 5 2.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 448.4
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 136.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OS(=O)(=O)O)c(OC)c2)ccc1O
InChI 
InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+
InChIKey 
NEJVQQBBTRFOHB-FCXRPNKRSA-N

Provenance

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

Method
LigQ domain
Query
CC9
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)