Ligand profile

F9X

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

Bound to: KP13_00203 — putative 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase

Via homolog PDB 7bxr UniProt Q0K313 Formula C₁₃H₂₁N₂O₈P
Mol. weight 364.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F9X
PDB
7bxr
UniProt (similar protein)
Q0K313
Target protein
KP13_00203

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 364.29 Da
LogP (Crippen) 0.02
H-bond donors 6
H-bond acceptors 7
TPSA 169.44 Ų
Rotatable bonds 9
Aromatic rings 1 / 1
Heavy atoms 24
Fraction sp³ C 0.54
Formula C₁₃H₂₁N₂O₈P

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 169.4
  • −1 ≤ LogP ≤ 5 0.02
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 364.3
  • LogP ≤ 5 0.02
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 169.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H]([C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O
InChI 
InChI=1S/C13H21N2O8P/c1-3-10(16)11(13(18)19)15-5-9-8(6-23-24(20,21)22)4-14-7(2)12(9)17/h4,10-11,15-17H,3,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/t10-,11+/m1/s1
InChIKey 
BXUMTZWSUSTQMU-MNOVXSKESA-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
PF00155

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_00203.

PDB 32

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)