Ligand profile

CHEMBL1394945

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt P54132 Formula C₁₇H₂₃N₅O₄
pchembl 8.05 ~8.9 nM
Mol. weight 361.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1394945
UniProt (similar protein)
P54132
pchembl
8.050 (~8.9 nM)
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 361.40 Da
LogP (Crippen) 0.04
H-bond donors 4
H-bond acceptors 9
TPSA 125.55 Ų
Rotatable bonds 4
Aromatic rings 2 / 5
Heavy atoms 26
Fraction sp³ C 0.71
Formula C₁₇H₂₃N₅O₄

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 125.6
  • −1 ≤ LogP ≤ 5 0.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 361.4
  • LogP ≤ 5 0.04
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 125.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10-,11+,13+,14+,17+/m0/s1
InChIKey 
YKPCEENRZZBDMC-DRNPGQERSA-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

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)