Binder profile

ZINC5486730

Virtual-screening candidate from ZINC.

Bound to: PA5522 — glutamine synthetase

Via homolog UniProt P77961 C14H22N5O7P
Tanimoto 0.67
Mol. weight 403.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5486730
UniProt (similar protein)
P77961
Tanimoto
0.667
Target protein
PA5522

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.33 Da
LogP (Crippen) 0.23
H-bond donors 3
H-bond acceptors 12
TPSA 164.07 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.64
Formula C14H22N5O7P

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 1 violation
  • MW ≤ 500 Da 403.3
  • LogP ≤ 5 0.23
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 164.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C14H22N5O7P/c1-3-23-27(22,24-4-2)25-5-8-10(20)11(21)14(26-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,3-5H2,1-2H3,(H2,15,16,17)/t8-,10+,11+,14-/m1/s1
InChIKey 
ONQOSLXEHJWXGZ-RTOGKPCTSA-N

Provenance

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

Method
LigQ nearest_k
Query
ANP
Homolog
P77961

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA5522.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)