Ligand profile

37X

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

Bound to: KP13_15122 — Arabinose-proton symporter

Via homolog PDB 5c65 UniProt P11169 Formula C₂₇H₅₂O₁₂
Mol. weight 568.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
37X
PDB
5c65
UniProt (similar protein)
P11169
Target protein
KP13_15122

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 568.70 Da
LogP (Crippen) -0.45
H-bond donors 8
H-bond acceptors 12
TPSA 198.76 Ų
Rotatable bonds 18
Aromatic rings 0 / 2
Heavy atoms 39
Fraction sp³ C 1.00
Formula C₂₇H₅₂O₁₂

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 198.8
  • −1 ≤ LogP ≤ 5 -0.45
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 568.7
  • LogP ≤ 5 -0.45
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 198.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC(CCCCCC)(CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O
InChI 
InChI=1S/C27H52O12/c1-3-5-7-9-11-27(12-10-8-6-4-2,15-36-25-23(34)21(32)19(30)17(13-28)38-25)16-37-26-24(35)22(33)20(31)18(14-29)39-26/h17-26,28-35H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m0/s1
InChIKey 
TYXCLOLHZMMLEK-RNDJEAJNSA-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
PF00083

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_15122.

PDB 3

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)