Ligand profile

MU4

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

Bound to: KP13_31484 — 3-oxoacyl-[acyl-carrier-protein] synthase 2

Via homolog PDB 6okg UniProt P0AAI5 Formula C₂₇H₅₄N₃O₈P
Mol. weight 579.72 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MU4
PDB
6okg
UniProt (similar protein)
P0AAI5
Target protein
KP13_31484

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 579.72 Da
LogP (Crippen) 3.70
H-bond donors 6
H-bond acceptors 6
TPSA 174.29 Ų
Rotatable bonds 25
Aromatic rings 0 / 0
Heavy atoms 39
Fraction sp³ C 0.89
Formula C₂₇H₅₄N₃O₈P

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 3.70
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 579.7
  • LogP ≤ 5 3.70
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 25
  • TPSA ≤ 140 Ų 174.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI 
InChI=1S/C27H54N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-20-21-29-24(32)18-19-30-26(34)25(33)27(2,3)22-38-39(35,36)37/h25,33H,4-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/t25-/m0/s1
InChIKey 
KCTLTWRYJGTZMN-VWLOTQADSA-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_31484.

PDB 12

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

Ligand PDB entry

ChEMBL 15

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)