Binder profile

ZINC6576349

Virtual-screening candidate from ZINC.

Bound to: PA1528 — cell division protein ZipA

Via homolog UniProt P77173 C14H16N2
Tanimoto 0.53
Mol. weight 212.30 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6576349
UniProt (similar protein)
P77173
Tanimoto
0.533
Target protein
PA1528

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.30 Da
LogP (Crippen) 2.86
H-bond donors 1
H-bond acceptors 1
TPSA 19.03 Ų
Rotatable bonds 0
Aromatic rings 2 / 4
Heavy atoms 16
Fraction sp³ C 0.43
Formula C14H16N2

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 212.3
  • LogP ≤ 5 2.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 19.0
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c3c([nH]c2c1)[C@H]1CCCN1CC3
InChI 
InChI=1S/C14H16N2/c1-2-5-12-10(4-1)11-7-9-16-8-3-6-13(16)14(11)15-12/h1-2,4-5,13,15H,3,6-9H2/t13-/m1/s1
InChIKey 
LXJWBHIVLXMHDZ-CYBMUJFWSA-N

Provenance

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

Method
LigQ nearest_k
Query
IQZ
Homolog
P77173

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1528.

PDB 4

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

Ligand PDB entry

ZINC 6

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)