Ligand profile

CHEMBL1560762

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt P46063 Formula C₁₉H₂₈N₂O₅S
pchembl 6.85 ~141.3 nM
Mol. weight 396.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1560762
UniProt (similar protein)
P46063
pchembl
6.850 (~141.3 nM)
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.51 Da
LogP (Crippen) 1.97
H-bond donors 2
H-bond acceptors 5
TPSA 93.73 Ų
Rotatable bonds 8
Aromatic rings 1 / 3
Heavy atoms 27
Fraction sp³ C 0.63
Formula C₁₉H₂₈N₂O₅S

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 1.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.5
  • LogP ≤ 5 1.97
  • 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)NC2CCCCC2)cc1)NCC1CCCO1
InChI 
InChI=1S/C19H28N2O5S/c22-19(20-13-17-7-4-12-25-17)14-26-16-8-10-18(11-9-16)27(23,24)21-15-5-2-1-3-6-15/h8-11,15,17,21H,1-7,12-14H2,(H,20,22)
InChIKey 
WOWAHJWLJOANHU-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Inconclusive
Curation
pdb_similarity_tanimoto
Binding sites
PF00270' 'PF00271' 'PF16124

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 23

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)