Ligand profile

ZINC238809245

Virtual-screening candidate from ZINC.

Bound to: KP13_00007 — Ribose import ATP-binding protein rbsA

Via homolog UniProt P0A9V4 Formula C₂₄H₄₆O₁₁
Tanimoto 1.00
Mol. weight 510.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238809245
UniProt (similar protein)
P0A9V4
Tanimoto
1.000
Target protein
KP13_00007

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 510.62 Da
LogP (Crippen) -0.45
H-bond donors 7
H-bond acceptors 11
TPSA 178.53 Ų
Rotatable bonds 16
Aromatic rings 0 / 2
Heavy atoms 35
Fraction sp³ C 1.00
Formula C₂₄H₄₆O₁₁

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 178.5
  • −1 ≤ LogP ≤ 5 -0.45
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 510.6
  • LogP ≤ 5 -0.45
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 178.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18-,19+,20-,21+,22-,23-,24-/m1/s1
InChIKey 
NLEBIOOXCVAHBD-KJZBTVIPSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
LMD
Homolog
P0A9V4

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_00007.

PDB 13

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)