Ligand profile

CU4

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

Bound to: KP13_04095 — Aldehyde dehydrogenase

Via homolog PDB 6b5h UniProt O94788 Formula C₂₄H₁₇FN₄O₃S
Mol. weight 460.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CU4
PDB
6b5h
UniProt (similar protein)
O94788
Target protein
KP13_04095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 460.49 Da
LogP (Crippen) 4.21
H-bond donors 1
H-bond acceptors 6
TPSA 104.85 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.04
Formula C₂₄H₁₇FN₄O₃S

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 104.8
  • −1 ≤ LogP ≤ 5 4.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 460.5
  • LogP ≤ 5 4.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 104.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F
InChI 
InChI=1S/C24H17FN4O3S/c1-33(31,32)21-11-7-17(8-12-21)23-22(24(30)27-19-4-2-3-18(25)13-19)15-29(28-23)20-9-5-16(14-26)6-10-20/h2-13,15H,1H3,(H,27,30)
InChIKey 
ZUWUBCCXJATTTE-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)