Binder profile

ZINC103194086

Virtual-screening candidate from ZINC.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt P17597 C15H14F3N5O5S
Tanimoto 0.84
Mol. weight 433.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC103194086
UniProt (similar protein)
P17597
Tanimoto
0.845
Target protein
PA3506

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.37 Da
LogP (Crippen) 1.97
H-bond donors 1
H-bond acceptors 9
TPSA 116.94 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.27
Formula C15H14F3N5O5S

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 433.4
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 116.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)n2n1
InChI 
InChI=1S/C15H14F3N5O5S/c1-26-9-6-4-5-8(15(16,17)18)11(9)29(24,25)22-13-20-12-10(27-2)7-19-14(28-3)23(12)21-13/h4-7H,1-3H3,(H,21,22)
InChIKey 
MARGDUIFHMFGFA-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
PXD
Homolog
P17597

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3506.

PDB 14

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

Ligand PDB entry

ChEMBL 38

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)