Ligand profile

ZINC238808850

Virtual-screening candidate from ZINC.

Bound to: KP13_05551 — Periplasmic binding protein/LacI transcriptional regulator family protein

Via homolog UniProt Q2S7D2 Formula C₂₄H₄₂O₂₁
Tanimoto 0.59
Mol. weight 666.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238808850
UniProt (similar protein)
Q2S7D2
Tanimoto
0.593
Target protein
KP13_05551

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 666.58 Da
LogP (Crippen) -9.75
H-bond donors 14
H-bond acceptors 21
TPSA 347.83 Ų
Rotatable bonds 10
Aromatic rings 0 / 4
Heavy atoms 45
Fraction sp³ C 1.00
Formula C₂₄H₄₂O₂₁

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 347.8
  • −1 ≤ LogP ≤ 5 -9.75
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 666.6
  • LogP ≤ 5 -9.75
  • H-bond donors ≤ 5 14
  • H-bond acceptors ≤ 10 21
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 347.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23+,24+/m1/s1
InChIKey 
DFKPJBWUFOESDV-NGZVDTABSA-N

Provenance

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

Method
LigQ nearest_k
Query
BDR
Homolog
Q2S7D2

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_05551.

PDB 3

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)