Ligand profile

CHEMBL4528926

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₄₁H₄₉F₂N₇O₁₀
pchembl 6.44 ~363.1 nM
Mol. weight 837.88 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4528926
UniProt (similar protein)
Q2G036
pchembl
6.440 (~363.1 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 837.88 Da
LogP (Crippen) 1.97
H-bond donors 4
H-bond acceptors 10
TPSA 205.02 Ų
Rotatable bonds 6
Aromatic rings 2 / 7
Heavy atoms 60
Fraction sp³ C 0.54
Formula C₄₁H₄₉F₂N₇O₁₀

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 205.0
  • −1 ≤ LogP ≤ 5 1.97
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 837.9
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 205.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChI 
InChI=1S/C41H49F2N7O10/c1-21-13-31-40(56)60-23(3)34(39(55)49-12-6-8-30(49)38(54)48-11-5-4-7-29(48)36(52)44-22(2)37(53)50(31)19-21)47-35(51)28(16-24-14-25(42)17-26(43)15-24)46-41(57)45-27-9-10-32-33(18-27)59-20-58-32/h9-10,14-15,17-18,21-23,28-31,34H,4-8,11-13,16,19-20H2,1-3H3,(H,44,52)(H,47,51)(H2,45,46,57)/t21-,22-,23-,28-,29-,30-,31-,34-/m0/s1
InChIKey 
LCXFMWXBYLNCCP-LIDYJORCSA-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)