Binder profile

ZINC1417172

Virtual-screening candidate from ZINC.

Bound to: PA1528 — cell division protein ZipA

Via homolog UniProt P77173 C18H14N4O
Tanimoto 0.51
Mol. weight 302.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1417172
UniProt (similar protein)
P77173
Tanimoto
0.509
Target protein
PA1528

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.34 Da
LogP (Crippen) 3.47
H-bond donors 0
H-bond acceptors 5
TPSA 52.31 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 23
Fraction sp³ C 0.06
Formula C18H14N4O

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 302.3
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 52.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2nnc3ccc(-c4ccccc4)nn23)cc1
InChI 
InChI=1S/C18H14N4O/c1-23-15-9-7-14(8-10-15)18-20-19-17-12-11-16(21-22(17)18)13-5-3-2-4-6-13/h2-12H,1H3
InChIKey 
BCVZMNLCQBWTPL-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
CL3
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)