Ligand profile

CHEMBL1471192

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt P46063 Formula C₂₂H₃₃N₃O₅S
pchembl 7.25 ~56.2 nM
Mol. weight 451.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1471192
UniProt (similar protein)
P46063
pchembl
7.250 (~56.2 nM)
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 451.59 Da
LogP (Crippen) 1.73
H-bond donors 2
H-bond acceptors 5
TPSA 104.81 Ų
Rotatable bonds 9
Aromatic rings 1 / 3
Heavy atoms 31
Fraction sp³ C 0.64
Formula C₂₂H₃₃N₃O₅S

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 104.8
  • −1 ≤ LogP ≤ 5 1.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 451.6
  • LogP ≤ 5 1.73
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 104.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)cc1
InChI 
InChI=1S/C22H33N3O5S/c1-17-9-11-20(12-10-17)31(28,29)23-14-22(27)25(15-19-8-5-13-30-19)16-21(26)24-18-6-3-2-4-7-18/h9-12,18-19,23H,2-8,13-16H2,1H3,(H,24,26)
InChIKey 
RSNVGVNWRIUWRT-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)