Ligand profile

CQY

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

Bound to: KP13_04095 — Aldehyde dehydrogenase

Via homolog PDB 6b5g UniProt O94788 Formula C₂₁H₂₆N₄O₄S
Mol. weight 430.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CQY
PDB
6b5g
UniProt (similar protein)
O94788
Target protein
KP13_04095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.53 Da
LogP (Crippen) 3.62
H-bond donors 0
H-bond acceptors 7
TPSA 79.16 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.48
Formula C₂₁H₂₆N₄O₄S

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 79.2
  • −1 ≤ LogP ≤ 5 3.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.5
  • LogP ≤ 5 3.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 79.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+](=O)[O-]
InChI 
InChI=1S/C21H26N4O4S/c1-2-29-19-7-14-30-20(19)21(26)24-12-10-22(11-13-24)16-5-6-17(25(27)28)18(15-16)23-8-3-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3
InChIKey 
LAYJOGOQGVGOCO-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
PDB
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_04095.

PDB 11

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

Ligand PDB entry

ChEMBL 100

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)