Ligand profile

8PM

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

Bound to: KP13_04471 — putative hydrolase

Via homolog PDB 5uxz UniProt P0A3G2 Formula C₁₇H₂₇N₅O₃S₂
Mol. weight 413.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8PM
PDB
5uxz
UniProt (similar protein)
P0A3G2
Target protein
KP13_04471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 413.57 Da
LogP (Crippen) 2.07
H-bond donors 1
H-bond acceptors 7
TPSA 95.50 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 27
Fraction sp³ C 0.59
Formula C₁₇H₂₇N₅O₃S₂

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 95.5
  • −1 ≤ LogP ≤ 5 2.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.6
  • LogP ≤ 5 2.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2c1nsn2)N(C)C
InChI 
InChI=1S/C17H27N5O3S2/c1-5-6-7-8-11-18-15(23)12-22(4)27(24,25)14-10-9-13(21(2)3)16-17(14)20-26-19-16/h9-10H,5-8,11-12H2,1-4H3,(H,18,23)
InChIKey 
YUOVTFFLGDNVBD-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00561

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04471.

PDB 19

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)