Ligand profile

ZINC2207000

Virtual-screening candidate from ZINC.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt P46063 Formula C₁₉H₂₅N₅O₃S
Tanimoto 0.81
Mol. weight 403.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2207000
UniProt (similar protein)
P46063
Tanimoto
0.810
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.51 Da
LogP (Crippen) 2.22
H-bond donors 2
H-bond acceptors 7
TPSA 98.14 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.47
Formula C₁₉H₂₅N₅O₃S

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 98.1
  • −1 ≤ LogP ≤ 5 2.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 403.5
  • LogP ≤ 5 2.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 98.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)Nc1ccc(-c2nnc(SCC(=O)NC[C@H]3CCCO3)n2C)cc1
InChI 
InChI=1S/C19H25N5O3S/c1-3-16(25)21-14-8-6-13(7-9-14)18-22-23-19(24(18)2)28-12-17(26)20-11-15-5-4-10-27-15/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,26)(H,21,25)/t15-/m1/s1
InChIKey 
PZWLTIKBHNNJHX-OAHLLOKOSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1446521
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)