Ligand profile

ZINC1049561

Virtual-screening candidate from ZINC.

Bound to: KP13_03868 — 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase

Via homolog UniProt O33877 Formula C₂₅H₂₆N₂O₃
Tanimoto 0.68
Mol. weight 402.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1049561
UniProt (similar protein)
O33877
Tanimoto
0.679
Target protein
KP13_03868

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.49 Da
LogP (Crippen) 4.31
H-bond donors 0
H-bond acceptors 4
TPSA 45.92 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 30
Fraction sp³ C 0.32
Formula C₂₅H₂₆N₂O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 45.9
  • −1 ≤ LogP ≤ 5 4.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.5
  • LogP ≤ 5 4.31
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 45.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(COc2ccc3c(c2)CCC3)o1)N1CCN(c2ccccc2)CC1
InChI 
InChI=1S/C25H26N2O3/c28-25(27-15-13-26(14-16-27)21-7-2-1-3-8-21)24-12-11-23(30-24)18-29-22-10-9-19-5-4-6-20(19)17-22/h1-3,7-12,17H,4-6,13-16,18H2
InChIKey 
VYBXRXCDKHGIPH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
U0W
Homolog
O33877

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_03868.

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)