Binder profile

EMO

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

Bound to: PA3507 — short-chain dehydrogenase

Via homolog PDB 2rh4 UniProt P16544 C15H10O5
Mol. weight 270.24 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
EMO
PDB
2rh4
UniProt (similar protein)
P16544
Target protein
PA3507

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.24 Da
LogP (Crippen) 1.89
H-bond donors 3
H-bond acceptors 5
TPSA 94.83 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.07
Formula C15H10O5

Drug-likeness

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

Permeability proxy Check

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 270.2
  • LogP ≤ 5 1.89
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 94.8
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O
InChI 
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
InChIKey 
RHMXXJGYXNZAPX-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00106

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)