Ligand profile

5OP

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

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog PDB 2zb4 UniProt Q8N8N7 Formula C₂₀H₃₀O₅
Mol. weight 350.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
5OP
PDB
2zb4
UniProt (similar protein)
Q8N8N7
Target protein
KP13_04479

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.46 Da
LogP (Crippen) 3.46
H-bond donors 2
H-bond acceptors 4
TPSA 91.67 Ų
Rotatable bonds 12
Aromatic rings 0 / 1
Heavy atoms 25
Fraction sp³ C 0.65
Formula C₂₀H₃₀O₅

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 91.7
  • −1 ≤ LogP ≤ 5 3.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.5
  • LogP ≤ 5 3.46
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC(=O)\C=C\[C@@H]1[C@@H](CC(=O)[C@H]1CC=CCCCC(=O)O)O
InChI 
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4?,13-12+/t16-,17-,19+/m0/s1
InChIKey 
YRTJDWROBKPZNV-BMSLYJPLSA-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
PF00107' 'PF16884

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_04479.

PDB 8

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)