Binder profile

ZINC38682833

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A6L8PH16 C12H18N2O6
Tanimoto 0.50
Mol. weight 286.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38682833
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 286.28 Da
LogP (Crippen) -0.61
H-bond donors 2
H-bond acceptors 4
TPSA 115.22 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 0.67
Formula C12H18N2O6

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 286.3
  • LogP ≤ 5 -0.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 115.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC(=O)N1CCN(C(=O)CCC(=O)O)CC1
InChI 
InChI=1S/C12H18N2O6/c15-9(1-3-11(17)18)13-5-7-14(8-6-13)10(16)2-4-12(19)20/h1-8H2,(H,17,18)(H,19,20)
InChIKey 
KHSXKNBMCTULKW-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)