Binder profile

861

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA3717 — FkbP-type peptidyl-prolyl cis-trans isomerase

Via homolog PDB 4g50 UniProt Q3JK38 C25H33NO7S
Mol. weight 491.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
861
PDB
4g50
UniProt (similar protein)
Q3JK38
Target protein
PA3717

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 491.61 Da
LogP (Crippen) 3.57
H-bond donors 0
H-bond acceptors 7
TPSA 91.37 Ų
Rotatable bonds 11
Aromatic rings 2 / 3
Heavy atoms 34
Fraction sp³ C 0.48
Formula C25H33NO7S

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 491.6
  • LogP ≤ 5 3.57
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 91.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(cc(c1OC)OC)CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3
InChI 
InChI=1S/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3/t21-/m0/s1
InChIKey 
WUVVOAPMLQTLBJ-NRFANRHFSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00254

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3717.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)