Binder profile

ZINC3875972

Virtual-screening candidate from ZINC.

Bound to: PA4407 — cell division protein FtsZ

Via homolog UniProt P0A9A6 C14H8O7S
Tanimoto 0.66
Mol. weight 320.28 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3875972
UniProt (similar protein)
P0A9A6
Tanimoto
0.656
Target protein
PA4407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.28 Da
LogP (Crippen) 1.12
H-bond donors 3
H-bond acceptors 6
TPSA 128.97 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C14H8O7S

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 320.3
  • LogP ≤ 5 1.12
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 129.0
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21
InChI 
InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)
InChIKey 
CCQSBGJULPBARL-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
9TF
Homolog
P0A9A6

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4407.

PDB 2

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

Ligand PDB entry

ChEMBL 27

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)