Binder profile

ZINC2362797652

Virtual-screening candidate from ZINC.

Bound to: PA1014 — glycosyl transferase family protein

Via homolog UniProt B1B4J9 C8H14N4O5
Tanimoto 0.71
Mol. weight 246.22 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2362797652
UniProt (similar protein)
B1B4J9
Tanimoto
0.714
Target protein
PA1014

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.22 Da
LogP (Crippen) -1.76
H-bond donors 4
H-bond acceptors 6
TPSA 147.78 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.88
Formula C8H14N4O5

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 246.2
  • LogP ≤ 5 -1.76
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 147.8
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@H]1[C@H](O)O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C8H14N4O5/c1-3(13)11-5-7(15)6(14)4(2-10-12-9)17-8(5)16/h4-8,14-16H,2H2,1H3,(H,11,13)/t4-,5-,6-,7-,8-/m1/s1
InChIKey 
JBCJECOTKGFRTM-FMDGEEDCSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL447878
Homolog
B1B4J9

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1014.

PDB 3

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

Ligand PDB entry

ChEMBL 3

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)