Ligand profile

LH9

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

Bound to: KP13_03324 — Apolipoprotein N-acyltransferase

Via homolog PDB 7aci UniProt P23930 Formula C₂₀H₃₈O₄
Mol. weight 342.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LH9
PDB
7aci
UniProt (similar protein)
P23930
Target protein
KP13_03324

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.52 Da
LogP (Crippen) 4.53
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.85
Formula C₂₀H₃₈O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 66.8
  • −1 ≤ LogP ≤ 5 4.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.5
  • LogP ≤ 5 4.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)O
InChI 
InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h8-9,19,21-22H,2-7,10-18H2,1H3/t19-/m0/s1
InChIKey 
NXAQGVNJNZDCNZ-IBGZPJMESA-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
PF00795' 'PF20154

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_03324.

PDB 11

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)