Ligand profile

A6O

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03500 — Protein moaE

Via homolog PDB 6ihh UniProt C0IR58 Formula C₂₀H₂₆O₃
Mol. weight 314.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
A6O
PDB
6ihh
UniProt (similar protein)
C0IR58
Target protein
KP13_03500

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.43 Da
LogP (Crippen) 3.93
H-bond donors 1
H-bond acceptors 3
TPSA 46.53 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 23
Fraction sp³ C 0.55
Formula C₂₀H₂₆O₃

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 46.5
  • −1 ≤ LogP ≤ 5 3.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.4
  • LogP ≤ 5 3.93
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@]1([C@H](CCC1=O)O)C/C=C/2\CCCc3c2ccc(c3)OC
InChI 
InChI=1S/C20H26O3/c1-3-20(18(21)9-10-19(20)22)12-11-14-5-4-6-15-13-16(23-2)7-8-17(14)15/h7-8,11,13,18,21H,3-6,9-10,12H2,1-2H3/b14-11+/t18-,20+/m0/s1
InChIKey 
ZXYHLOFRRMDJAQ-OUBQQWGRSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF13561

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_03500.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)