Binder profile

ZINC1674996

Virtual-screening candidate from ZINC.

Bound to: PA2312 — transcriptional regulator

Via homolog UniProt Q9KQN0 C10H20N2O4S2
Tanimoto 0.64
Mol. weight 296.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1674996
UniProt (similar protein)
Q9KQN0
Tanimoto
0.640
Target protein
PA2312

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.41 Da
LogP (Crippen) 0.06
H-bond donors 4
H-bond acceptors 6
TPSA 126.64 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.80
Formula C10H20N2O4S2

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 296.4
  • LogP ≤ 5 0.06
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 126.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C10H20N2O4S2/c11-7(9(13)14)1-3-17-5-6-18-4-2-8(12)10(15)16/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1
InChIKey 
IONUJTAFZALWBL-HTQZYQBOSA-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)