Ligand profile

ZINC810031

Virtual-screening candidate from ZINC.

Bound to: KP13_00162 — ATP-dependent DNA helicase recG

Via homolog UniProt P46063 Formula C₂₀H₃₀N₂O₄S
Tanimoto 0.75
Mol. weight 394.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC810031
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 394.54 Da
LogP (Crippen) 2.53
H-bond donors 2
H-bond acceptors 4
TPSA 84.50 Ų
Rotatable bonds 8
Aromatic rings 1 / 3
Heavy atoms 27
Fraction sp³ C 0.65
Formula C₂₀H₃₀N₂O₄S

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 84.5
  • −1 ≤ LogP ≤ 5 2.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 394.5
  • LogP ≤ 5 2.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 84.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NC[C@@H]1CCCO1
InChI 
InChI=1S/C20H30N2O4S/c23-20(21-15-18-7-4-14-26-18)13-10-16-8-11-19(12-9-16)27(24,25)22-17-5-2-1-3-6-17/h8-9,11-12,17-18,22H,1-7,10,13-15H2,(H,21,23)/t18-/m0/s1
InChIKey 
WBYSQASDQFMFIO-SFHVURJKSA-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)