Ligand profile

ZINC798731

Virtual-screening candidate from ZINC.

Bound to: KP13_00162 — ATP-dependent DNA helicase recG

Via homolog UniProt P46063 Formula C₁₆H₂₄N₂O₅S
Tanimoto 0.75
Mol. weight 356.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC798731
UniProt (similar protein)
P46063
Tanimoto
0.745
Target protein
KP13_00162

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.44 Da
LogP (Crippen) 1.05
H-bond donors 2
H-bond acceptors 5
TPSA 93.73 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.56
Formula C₁₆H₂₄N₂O₅S

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 93.7
  • −1 ≤ LogP ≤ 5 1.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.4
  • LogP ≤ 5 1.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 93.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)NS(=O)(=O)c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1
InChI 
InChI=1S/C16H24N2O5S/c1-12(2)18-24(20,21)15-7-5-13(6-8-15)23-11-16(19)17-10-14-4-3-9-22-14/h5-8,12,14,18H,3-4,9-11H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKey 
FXDRBOGGAISFPR-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1560762
Homolog
P46063

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_00162.

PDB 2

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

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)