Binder profile

ZINC66157001

Virtual-screening candidate from ZINC.

Bound to: PA3827 — hypothetical protein

Via homolog UniProt Q9KP76 C21H40O11
Tanimoto 1.00
Mol. weight 468.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC66157001
UniProt (similar protein)
Q9KP76
Tanimoto
1.000
Target protein
PA3827

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 468.54 Da
LogP (Crippen) -1.62
H-bond donors 7
H-bond acceptors 11
TPSA 178.53 Ų
Rotatable bonds 13
Aromatic rings 0 / 2
Heavy atoms 32
Fraction sp³ C 1.00
Formula C21H40O11

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 Fail 2 violations
  • MW ≤ 500 Da 468.5
  • LogP ≤ 5 -1.62
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 178.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C21H40O11/c1-2-3-4-5-6-7-8-9-29-20-18(28)16(26)19(13(11-23)31-20)32-21-17(27)15(25)14(24)12(10-22)30-21/h12-28H,2-11H2,1H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m1/s1
InChIKey 
KCCBGPCYGBPHBR-ZESVGKPKSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Query
LMT
Homolog
Q9KP76

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3827.

PDB 11

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)