Binder profile

ZINC4824676

Virtual-screening candidate from ZINC.

Bound to: PA0030 — hypothetical protein

Via homolog UniProt A0A0V8ETW8 C11H13N4O6P
Tanimoto 0.72
Mol. weight 328.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4824676
UniProt (similar protein)
A0A0V8ETW8
Tanimoto
0.719
Target protein
PA0030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.22 Da
LogP (Crippen) -0.21
H-bond donors 3
H-bond acceptors 9
TPSA 141.95 Ų
Rotatable bonds 1
Aromatic rings 2 / 4
Heavy atoms 22
Fraction sp³ C 0.45
Formula C11H13N4O6P

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 328.2
  • LogP ≤ 5 -0.21
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 141.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ccn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1O
InChI 
InChI=1S/C11H13N4O6P/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(20-11)3-19-22(17,18)21-8/h1-2,4,6-8,11,16H,3H2,(H,17,18)(H2,12,13,14)/t6-,7+,8-,11-/m0/s1
InChIKey 
LCYHXWIEMRESTK-PJFCORBGSA-N

Provenance

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

Method
LigQ nearest_k
Query
2BA
Homolog
A0A0V8ETW8

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0030.

PDB 9

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)