Binder profile

A6O

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

Bound to: PA3507 — short-chain dehydrogenase

Via homolog PDB 6ihh UniProt C0IR58 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
PA3507

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.

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 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF13561

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA3507.

PDB 7

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)