Ligand profile

6W5

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

Bound to: KP13_01032 — 3-oxoacyl-[acyl-carrier-protein] synthase 1

Via homolog PDB 5kof UniProt P0A953 Formula C₁₄H₂₆N₃O₈P
Mol. weight 395.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6W5
PDB
5kof
UniProt (similar protein)
P0A953
Target protein
KP13_01032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.35 Da
LogP (Crippen) -1.59
H-bond donors 6
H-bond acceptors 6
TPSA 174.29 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.64
Formula C₁₄H₂₆N₃O₈P

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 174.3
  • −1 ≤ LogP ≤ 5 -1.59
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 395.3
  • LogP ≤ 5 -1.59
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 174.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCNC(=O)C=C)O
InChI 
InChI=1S/C14H26N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h4,12,20H,1,5-9H2,2-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m1/s1
InChIKey 
BHBIKTJIKWGGMD-GFCCVEGCSA-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
PF00109' 'PF00550' 'PF02801

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_01032.

PDB 16

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)