Ligand profile

JU7

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

Bound to: KP13_03511 — putative ABC transporter

Via homolog PDB 6mjp UniProt O30650 Formula C₁₈H₃₄O₆
Mol. weight 346.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JU7
PDB
6mjp
UniProt (similar protein)
O30650
Target protein
KP13_03511

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.46 Da
LogP (Crippen) 1.33
H-bond donors 4
H-bond acceptors 6
TPSA 99.38 Ų
Rotatable bonds 9
Aromatic rings 0 / 2
Heavy atoms 24
Fraction sp³ C 1.00
Formula C₁₈H₃₄O₆

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 99.4
  • −1 ≤ LogP ≤ 5 1.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.5
  • LogP ≤ 5 1.33
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 99.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CCC(CC1)CCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI 
InChI=1S/C18H34O6/c19-12-14-15(20)16(21)17(22)18(24-14)23-11-7-2-1-4-8-13-9-5-3-6-10-13/h13-22H,1-12H2/t14-,15-,16+,17-,18-/m1/s1
InChIKey 
IKXDBGTYPHAFNV-UYTYNIKBSA-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
PF00005' 'PF03739

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_03511.

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)