Ligand profile

ZINC1598692

Virtual-screening candidate from ZINC.

Bound to: KP13_02573 — Formate hydrogenlyase subunit 2

Via homolog UniProt I6U881 Formula C₁₂H₂₆O₄S
Tanimoto 0.67
Mol. weight 266.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1598692
UniProt (similar protein)
I6U881
Tanimoto
0.667
Target protein
KP13_02573

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 266.40 Da
LogP (Crippen) 3.11
H-bond donors 2
H-bond acceptors 3
TPSA 74.60 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 1.00
Formula C₁₂H₂₆O₄S

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.

  • TPSA ≤ 90 Ų 74.6
  • −1 ≤ LogP ≤ 5 3.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 266.4
  • LogP ≤ 5 3.11
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCC[C@H](O)S(=O)(=O)O
InChI 
InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12(13)17(14,15)16/h12-13H,2-11H2,1H3,(H,14,15,16)/t12-/m1/s1
InChIKey 
RVKLXMNYCBBYDL-GFCCVEGCSA-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)