Binder profile

ZINC3870237

Virtual-screening candidate from ZINC.

Bound to: PA0181 — transcriptional regulator

Via homolog UniProt Q8Y9N7 C7H11O8P
Tanimoto 0.53
Mol. weight 254.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3870237
UniProt (similar protein)
Q8Y9N7
Tanimoto
0.529
Target protein
PA0181

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.13 Da
LogP (Crippen) -1.40
H-bond donors 5
H-bond acceptors 5
TPSA 144.52 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.57
Formula C7H11O8P

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 254.1
  • LogP ≤ 5 -1.40
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 144.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1
InChI 
InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
InChIKey 
QYOJSKGCWNAKGW-PBXRRBTRSA-N

Provenance

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

Method
LigQ nearest_k
Query
SKM
Homolog
Q8Y9N7

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0181.

PDB 7

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)