Ligand profile

ZINC238808929

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q2S7D2 Formula C₃₀H₅₂O₂₆
Tanimoto 0.59
Mol. weight 828.72 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238808929
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 828.72 Da
LogP (Crippen) -11.92
H-bond donors 17
H-bond acceptors 26
TPSA 426.98 Ų
Rotatable bonds 13
Aromatic rings 0 / 5
Heavy atoms 56
Fraction sp³ C 1.00
Formula C₃₀H₅₂O₂₆

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 427.0
  • −1 ≤ LogP ≤ 5 -11.92
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 828.7
  • LogP ≤ 5 -11.92
  • H-bond donors ≤ 5 17
  • H-bond acceptors ≤ 10 26
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 427.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1
InChIKey 
FTNIPWXXIGNQQF-DWTFCAFKSA-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)