Ligand profile

6SV

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog PDB 5lba UniProt O94762 Formula C₁₂H₂₂N₂O₂
Mol. weight 226.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6SV
PDB
5lba
UniProt (similar protein)
O94762
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.32 Da
LogP (Crippen) 1.80
H-bond donors 2
H-bond acceptors 2
TPSA 50.36 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 16
Fraction sp³ C 0.92
Formula C₁₂H₂₂N₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 50.4
  • −1 ≤ LogP ≤ 5 1.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.3
  • LogP ≤ 5 1.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CCC(CC1)NC(=O)NC[C@H]2CCCO2
InChI 
InChI=1S/C12H22N2O2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h10-11H,1-9H2,(H2,13,14,15)/t11-/m1/s1
InChIKey 
RYUZWZOTJULRNS-LLVKDONJSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
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 3

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 50

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

Compound Similarity (Tanimoto)