Ligand profile

XLN

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

Bound to: KP13_01799 — (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

Via homolog PDB 6n3p UniProt P0A6Q6 Formula C₁₇H₃₃N₂O₈PS
Mol. weight 456.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
XLN
PDB
6n3p
UniProt (similar protein)
P0A6Q6
Target protein
KP13_01799

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 456.50 Da
LogP (Crippen) 0.34
H-bond donors 5
H-bond acceptors 8
TPSA 162.26 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 29
Fraction sp³ C 0.76
Formula C₁₇H₃₃N₂O₈PS

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 162.3
  • −1 ≤ LogP ≤ 5 0.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 456.5
  • LogP ≤ 5 0.34
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 162.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC/C=C\S(=O)(=O)CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(O)O)O
InChI 
InChI=1S/C17H33N2O8PS/c1-4-5-6-11-29(25,26)12-7-9-18-14(20)8-10-19-16(22)15(21)17(2,3)13-27-28(23)24/h6,11,15,21,23-24H,4-5,7-10,12-13H2,1-3H3,(H,18,20)(H,19,22)/b11-6-/t15-/m0/s1
InChIKey 
FSMMECVJUFTNBW-FTXNUJCXSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00550' 'PF07977

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_01799.

PDB 20

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

Ligand PDB entry

ChEMBL 5

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)