Binder profile

ZINC4556877

Virtual-screening candidate from ZINC.

Bound to: PA2312 — transcriptional regulator

Via homolog UniProt Q9KQN0 C8H16N2O3S
Tanimoto 0.61
Mol. weight 220.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4556877
UniProt (similar protein)
Q9KQN0
Tanimoto
0.613
Target protein
PA2312

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.29 Da
LogP (Crippen) -0.34
H-bond donors 3
H-bond acceptors 4
TPSA 92.42 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.75
Formula C8H16N2O3S

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 220.3
  • LogP ≤ 5 -0.34
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](N)C(=O)N[C@H](C)C(=O)O
InChI 
InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1
InChIKey 
JHKXZYLNVJRAAJ-RITPCOANSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Query
MED
Homolog
Q9KQN0

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2312.

PDB 1

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)