Binder profile

CHEMBL3215977

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA5522 — glutamine synthetase

Via homolog UniProt P0A9C5 C5H15Cl2N2O4P
pchembl 6.23 ~588.8 nM
Mol. weight 269.06 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3215977
UniProt (similar protein)
P0A9C5
pchembl
6.230 (~588.8 nM)
Target protein
PA5522

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 269.06 Da
LogP (Crippen) -0.18
H-bond donors 4
H-bond acceptors 4
TPSA 126.64 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.80
Formula C5H15Cl2N2O4P

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 269.1
  • LogP ≤ 5 -0.18
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 126.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cl.Cl.NCP(=O)(O)CC[C@H](N)C(=O)O
InChI 
InChI=1S/C5H13N2O4P.2ClH/c6-3-12(10,11)2-1-4(7)5(8)9;;/h4H,1-3,6-7H2,(H,8,9)(H,10,11);2*1H/t4-;;/m0../s1
InChIKey 
MNFMFCIMPIAWKD-FHNDMYTFSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00120' 'PF03951

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 1

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)