Ligand profile

DH9

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

Bound to: KP13_05412 — Quinone oxidoreductase PIG3

Via homolog PDB 2px6 UniProt P49327 Formula C₂₉H₅₅NO₆
Mol. weight 513.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DH9
PDB
2px6
UniProt (similar protein)
P49327
Target protein
KP13_05412

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 513.76 Da
LogP (Crippen) 6.40
H-bond donors 3
H-bond acceptors 5
TPSA 112.93 Ų
Rotatable bonds 25
Aromatic rings 0 / 0
Heavy atoms 36
Fraction sp³ C 0.90
Formula C₂₉H₅₅NO₆

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 112.9
  • −1 ≤ LogP ≤ 5 6.40
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 513.8
  • LogP ≤ 5 6.40
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 25
  • TPSA ≤ 140 Ų 112.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O
InChI 
InChI=1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27-/m0/s1
InChIKey 
FKUNIADJSAJLGB-FWEHEUNISA-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
PF00975

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_05412.

PDB 14

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

Ligand PDB entry

ChEMBL 100

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)