Ligand profile

ZINC2759866

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O33877 Formula C₂₁H₂₅NO₃
Tanimoto 0.68
Mol. weight 339.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2759866
UniProt (similar protein)
O33877
Tanimoto
0.680
Target protein
KP13_03868

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 339.44 Da
LogP (Crippen) 4.41
H-bond donors 1
H-bond acceptors 3
TPSA 51.47 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 25
Fraction sp³ C 0.48
Formula C₂₁H₂₅NO₃

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 51.5
  • −1 ≤ LogP ≤ 5 4.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 339.4
  • LogP ≤ 5 4.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 51.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC1CCCCC1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChI 
InChI=1S/C21H25NO3/c23-21(22-17-7-2-1-3-8-17)20-12-11-19(25-20)14-24-18-10-9-15-5-4-6-16(15)13-18/h9-13,17H,1-8,14H2,(H,22,23)
InChIKey 
RCPNXGDZTHLPKS-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)