Ligand profile

P9C

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

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

Via homolog PDB 3g11 UniProt P0AAI5 Formula C₃₀H₃₃NO₇
Mol. weight 519.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
P9C
PDB
3g11
UniProt (similar protein)
P0AAI5
Target protein
KP13_31484

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 519.59 Da
LogP (Crippen) 4.85
H-bond donors 4
H-bond acceptors 6
TPSA 133.16 Ų
Rotatable bonds 6
Aromatic rings 2 / 7
Heavy atoms 38
Fraction sp³ C 0.50
Formula C₃₀H₃₃NO₇

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 133.2
  • −1 ≤ LogP ≤ 5 4.85
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 519.6
  • LogP ≤ 5 4.85
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 133.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C[C@@H]4c5ccccc5)(C)CCC(=O)Nc6c(ccc(c6O)C(=O)O)O)O2
InChI 
InChI=1S/C30H33NO7/c1-28(11-10-23(34)31-24-20(32)9-8-18(25(24)35)27(36)37)22(33)13-19(16-6-4-3-5-7-16)30-14-17-12-21(26(28)30)38-29(17,2)15-30/h3-9,17,19,21,26,32,35H,10-15H2,1-2H3,(H,31,34)(H,36,37)/t17-,19-,21+,26+,28-,29+,30+/m1/s1
InChIKey 
WDRJLSQVOAFEDA-ZORPPZNDSA-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' '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)