Binder profile

8Q2

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

Bound to: PA2893 — long-chain-acyl-CoA synthetase

Via homolog PDB 5n81 UniProt P09095 C22H25N7O8S
Mol. weight 547.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8Q2
PDB
5n81
UniProt (similar protein)
P09095
Target protein
PA2893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 547.55 Da
LogP (Crippen) -1.49
H-bond donors 5
H-bond acceptors 14
TPSA 227.03 Ų
Rotatable bonds 10
Aromatic rings 3 / 4
Heavy atoms 38
Fraction sp³ C 0.36
Formula C22H25N7O8S

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 Fail 2 violations
  • MW ≤ 500 Da 547.6
  • LogP ≤ 5 -1.49
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 227.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCOc1ccc(cc1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
InChI 
InChI=1S/C22H25N7O8S/c1-2-7-35-13-5-3-12(4-6-13)14(23)8-16(30)28-38(33,34)36-9-15-18(31)19(32)22(37-15)29-11-27-17-20(24)25-10-26-21(17)29/h1,3-6,10-11,14-15,18-19,22,31-32H,7-9,23H2,(H,28,30)(H2,24,25,26)
InChIKey 
SOQSTTVKSPLYCJ-UHFFFAOYSA-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
PF00501

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2893.

PDB 11

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)