Binder profile

ZINC35977596

Virtual-screening candidate from ZINC.

Bound to: PA1904 — trans-2,3-dihydro-3-hydroxyanthranilate isomerase

Via homolog UniProt A0A6L8PH16 C12H22O8
Tanimoto 0.50
Mol. weight 294.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35977596
UniProt (similar protein)
A0A6L8PH16
Tanimoto
0.500
Target protein
PA1904

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.30 Da
LogP (Crippen) 0.00
H-bond donors 2
H-bond acceptors 6
TPSA 111.52 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.83
Formula C12H22O8

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 294.3
  • LogP ≤ 5 0.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 111.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCOCCOCCOCCOCCC(=O)O
InChI 
InChI=1S/C12H22O8/c13-11(14)1-3-17-5-7-19-9-10-20-8-6-18-4-2-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKey 
LGEVPLDBBPWJIC-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
SIN
Homolog
A0A6L8PH16

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1904.

PDB 5

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)