Binder profile

ZINC5157321

Virtual-screening candidate from ZINC.

Bound to: PA2110 — hypothetical protein

Via homolog UniProt Q6CP22 C12H21N3O3S
Tanimoto 0.57
Mol. weight 287.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5157321
UniProt (similar protein)
Q6CP22
Tanimoto
0.574
Target protein
PA2110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.39 Da
LogP (Crippen) -0.18
H-bond donors 4
H-bond acceptors 4
TPSA 90.46 Ų
Rotatable bonds 7
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.83
Formula C12H21N3O3S

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 287.4
  • LogP ≤ 5 -0.18
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 90.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCO
InChI 
InChI=1S/C12H21N3O3S/c16-6-5-13-10(17)4-2-1-3-9-11-8(7-19-9)14-12(18)15-11/h8-9,11,16H,1-7H2,(H,13,17)(H2,14,15,18)/t8-,9-,11-/m0/s1
InChIKey 
UYBGABATOCWMIE-QXEWZRGKSA-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)