Ligand profile

CHEMBL4562804

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_32154 — ATP-dependent Clp protease proteolytic subunit ClpP

Via homolog UniProt Q2G036 Formula C₄₀H₄₉F₂N₇O₉
pchembl 6.40 ~398.1 nM
Mol. weight 809.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4562804
UniProt (similar protein)
Q2G036
pchembl
6.400 (~398.1 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 809.87 Da
LogP (Crippen) 1.40
H-bond donors 4
H-bond acceptors 9
TPSA 195.79 Ų
Rotatable bonds 6
Aromatic rings 2 / 6
Heavy atoms 58
Fraction sp³ C 0.53
Formula C₄₀H₄₉F₂N₇O₉

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 195.8
  • −1 ≤ LogP ≤ 5 1.40
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 809.9
  • LogP ≤ 5 1.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 195.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChI 
InChI=1S/C40H49F2N7O9/c1-21-7-9-28(10-8-21)44-40(56)45-29(17-25-15-26(41)18-27(42)16-25)34(50)46-33-24(4)58-39(55)31-14-22(2)19-49(31)36(52)23(3)43-35(51)32-20-57-13-12-48(32)37(53)30-6-5-11-47(30)38(33)54/h7-10,15-16,18,22-24,29-33H,5-6,11-14,17,19-20H2,1-4H3,(H,43,51)(H,46,50)(H2,44,45,56)/t22-,23+,24+,29+,30+,31+,32+,33+/m1/s1
InChIKey 
ILLIISVMWUDHLV-MDCZBRCISA-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
PF00574

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_32154.

PDB 5

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

Ligand PDB entry

ChEMBL 99

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)