Binder profile

BTI

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA2110 — hypothetical protein

Via homolog PDB 3va7 UniProt Q6CP22 C10H16N2O2S
Mol. weight 228.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BTI
PDB
3va7
UniProt (similar protein)
Q6CP22
Target protein
PA2110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.32 Da
LogP (Crippen) 0.91
H-bond donors 2
H-bond acceptors 3
TPSA 58.20 Ų
Rotatable bonds 5
Aromatic rings 0 / 2
Heavy atoms 15
Fraction sp³ C 0.80
Formula C10H16N2O2S

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 228.3
  • LogP ≤ 5 0.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
InChI 
InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
InChIKey 
ARDNWGMSCXSPBF-CIUDSAMLSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00364' 'PF02626' 'PF02682

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 1

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)