Binder profile

ZINC77273222

Virtual-screening candidate from ZINC.

Bound to: PA2110 — hypothetical protein

Via homolog UniProt Q6CP22 C18H28N4O4S2
Tanimoto 0.57
Mol. weight 428.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77273222
UniProt (similar protein)
Q6CP22
Tanimoto
0.568
Target protein
PA2110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.58 Da
LogP (Crippen) 1.36
H-bond donors 5
H-bond acceptors 5
TPSA 119.56 Ų
Rotatable bonds 9
Aromatic rings 0 / 4
Heavy atoms 28
Fraction sp³ C 0.83
Formula C18H28N4O4S2

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 428.6
  • LogP ≤ 5 1.36
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 119.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1N[C@@H]2[C@H](CCCC(CCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C(=O)O)SC[C@@H]2N1
InChI 
InChI=1S/C18H28N4O4S2/c23-16(24)9(3-1-5-12-14-10(7-27-12)19-17(25)21-14)4-2-6-13-15-11(8-28-13)20-18(26)22-15/h9-15H,1-8H2,(H,23,24)(H2,19,21,25)(H2,20,22,26)/t10-,11-,12-,13-,14-,15-/m0/s1
InChIKey 
ONCAVQWGAJQDNB-LZXPERKUSA-N

Provenance

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

Method
LigQ nearest_k
Query
BTI
Homolog
Q6CP22

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2110.

PDB 2

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)