Ligand profile

D1U

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

Bound to: KP13_32123 — chaperone protein HtpG

Via homolog PDB 3q5k UniProt Q4Q4I6 Formula C₂₀H₂₃F₃N₄O₂S
Mol. weight 440.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
D1U
PDB
3q5k
UniProt (similar protein)
Q4Q4I6
Target protein
KP13_32123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.49 Da
LogP (Crippen) 3.92
H-bond donors 2
H-bond acceptors 6
TPSA 90.01 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.45
Formula C₂₀H₂₃F₃N₄O₂S

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 90.0
  • −1 ≤ LogP ≤ 5 3.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.5
  • LogP ≤ 5 3.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 90.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(Cc2c(c(nn2c3ccc(c(c3)NCCSC)C(=O)N)C(F)(F)F)C(=O)C1)C
InChI 
InChI=1S/C20H23F3N4O2S/c1-19(2)9-14-16(15(28)10-19)17(20(21,22)23)26-27(14)11-4-5-12(18(24)29)13(8-11)25-6-7-30-3/h4-5,8,25H,6-7,9-10H2,1-3H3,(H2,24,29)
InChIKey 
ISQWIAFSRBRSHC-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
PF02518

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_32123.

PDB 27

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

Ligand PDB entry

ChEMBL 6

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)