Ligand profile

ZINC804909

Virtual-screening candidate from ZINC.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt P46063 Formula C₁₈H₂₆N₂O₅S
Tanimoto 0.98
Mol. weight 382.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC804909
UniProt (similar protein)
P46063
Tanimoto
0.979
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 382.48 Da
LogP (Crippen) 1.58
H-bond donors 2
H-bond acceptors 5
TPSA 93.73 Ų
Rotatable bonds 8
Aromatic rings 1 / 3
Heavy atoms 26
Fraction sp³ C 0.61
Formula C₁₈H₂₆N₂O₅S

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 1.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 382.5
  • LogP ≤ 5 1.58
  • 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 
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)NC[C@@H]1CCCO1
InChI 
InChI=1S/C18H26N2O5S/c21-18(19-12-16-6-3-11-24-16)13-25-15-7-9-17(10-8-15)26(22,23)20-14-4-1-2-5-14/h7-10,14,16,20H,1-6,11-13H2,(H,19,21)/t16-/m0/s1
InChIKey 
FIZCVQQYBUDGQZ-INIZCTEOSA-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_01719.

PDB 4

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

Ligand PDB entry

ChEMBL 24

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)