Ligand profile

ZINC2791325

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O33877 Formula C₂₂H₂₁NO₄
Tanimoto 0.69
Mol. weight 363.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2791325
UniProt (similar protein)
O33877
Tanimoto
0.686
Target protein
KP13_03868

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 363.41 Da
LogP (Crippen) 4.21
H-bond donors 1
H-bond acceptors 4
TPSA 60.70 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.23
Formula C₂₂H₂₁NO₄

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 60.7
  • −1 ≤ LogP ≤ 5 4.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 363.4
  • LogP ≤ 5 4.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 60.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NOCc1ccccc1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChI 
InChI=1S/C22H21NO4/c24-22(23-26-14-16-5-2-1-3-6-16)21-12-11-20(27-21)15-25-19-10-9-17-7-4-8-18(17)13-19/h1-3,5-6,9-13H,4,7-8,14-15H2,(H,23,24)
InChIKey 
RUZGIDYKPFDRRN-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)