Ligand profile

9FM

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

Bound to: KP13_04471 — putative hydrolase

Via homolog PDB 5vnp UniProt P0A3G2 Formula C₂₀H₃₃N₅O₆S
Mol. weight 471.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9FM
PDB
5vnp
UniProt (similar protein)
P0A3G2
Target protein
KP13_04471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 471.58 Da
LogP (Crippen) 1.61
H-bond donors 2
H-bond acceptors 9
TPSA 135.89 Ų
Rotatable bonds 16
Aromatic rings 2 / 2
Heavy atoms 32
Fraction sp³ C 0.65
Formula C₂₀H₃₃N₅O₆S

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 135.9
  • −1 ≤ LogP ≤ 5 1.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 471.6
  • LogP ≤ 5 1.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 135.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCOCCOCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2c1non2)NC
InChI 
InChI=1S/C20H33N5O6S/c1-4-5-6-7-11-29-13-14-30-12-10-22-18(26)15-25(3)32(27,28)17-9-8-16(21-2)19-20(17)24-31-23-19/h8-9,21H,4-7,10-15H2,1-3H3,(H,22,26)
InChIKey 
BINKCYCULJAFGO-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)