Ligand profile

ZINC103664705

Virtual-screening candidate from ZINC.

Bound to: KP13_02261 — Putative ABC transporter substrate-binding protein

Via homolog UniProt B0B0V1 Formula C₁₈H₃₂O₁₅
Tanimoto 0.55
Mol. weight 488.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC103664705
UniProt (similar protein)
B0B0V1
Tanimoto
0.549
Target protein
KP13_02261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.44 Da
LogP (Crippen) -6.55
H-bond donors 10
H-bond acceptors 15
TPSA 248.45 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 33
Fraction sp³ C 1.00
Formula C₁₈H₃₂O₁₅

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 248.4
  • −1 ≤ LogP ≤ 5 -6.55
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 488.4
  • LogP ≤ 5 -6.55
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 248.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C18H32O15/c1-4-7(21)9(23)11(25)17(29-4)33-15-13(27)16(28)30-6(3-20)14(15)32-18-12(26)10(24)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11-,12+,13+,14+,15+,16+,17-,18-/m0/s1
InChIKey 
WJPIUUDKRHCAEL-FZQFCOJCSA-N

Provenance

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

Method
LigQ nearest_k
Query
TXT
Homolog
B0B0V1

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_02261.

PDB 1

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)