Ligand profile

ZINC4284464

Virtual-screening candidate from ZINC.

Bound to: KP13_02573 — Formate hydrogenlyase subunit 2

Via homolog UniProt I6U881 Formula C₄H₁₀O₈S₂
Tanimoto 0.68
Mol. weight 250.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4284464
UniProt (similar protein)
I6U881
Tanimoto
0.684
Target protein
KP13_02573

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.25 Da
LogP (Crippen) -1.82
H-bond donors 4
H-bond acceptors 6
TPSA 149.20 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₄H₁₀O₈S₂

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.

  • TPSA ≤ 90 Ų 149.2
  • −1 ≤ LogP ≤ 5 -1.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.2
  • LogP ≤ 5 -1.82
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)[C@H](O)CC[C@H](O)S(=O)(=O)O
InChI 
InChI=1S/C4H10O8S2/c5-3(13(7,8)9)1-2-4(6)14(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)/t3-,4+
InChIKey 
SBHPIPPMYYFSHJ-ZXZARUISSA-N

Provenance

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

Method
LigQ nearest_k
Query
UKM
Homolog
I6U881

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02573.

PDB 8

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)