Ligand profile

CW2

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_19569 — Betaine aldehyde dehydrogenase

Via homolog UniProt P47895 Formula C₁₂H₂₀Cl₄N₂O₂
pchembl 6.73 ~186.2 nM
Mol. weight 366.12 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CW2
UniProt (similar protein)
P47895
pchembl
6.730 (~186.2 nM)
Target protein
KP13_19569

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.12 Da
LogP (Crippen) 3.17
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.83
Formula C₁₂H₂₀Cl₄N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 3.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 366.1
  • LogP ≤ 5 3.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl
InChI 
InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)
InChIKey 
FAOMZVDZARKPFJ-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
Binding sites
PF00171

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_19569.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 83

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)