Ligand profile

CHEMBL4566150

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₃₉H₄₆F₅N₇O₁₀
pchembl 6.40 ~398.1 nM
Mol. weight 867.83 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4566150
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 867.83 Da
LogP (Crippen) 1.58
H-bond donors 5
H-bond acceptors 10
TPSA 216.02 Ų
Rotatable bonds 7
Aromatic rings 2 / 5
Heavy atoms 61
Fraction sp³ C 0.51
Formula C₃₉H₄₆F₅N₇O₁₀

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 216.0
  • −1 ≤ LogP ≤ 5 1.58
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 867.8
  • LogP ≤ 5 1.58
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 216.0
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)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3C[C@H](O)C[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1
InChI 
InChI=1S/C39H46F5N7O10/c1-18-10-30-37(58)60-21(4)31(36(57)51-17-26(52)15-29(51)35(56)49(5)20(3)32(53)45-19(2)34(55)50(30)16-18)48-33(54)28(13-22-11-23(40)14-24(41)12-22)47-38(59)46-25-6-8-27(9-7-25)61-39(42,43)44/h6-9,11-12,14,18-21,26,28-31,52H,10,13,15-17H2,1-5H3,(H,45,53)(H,48,54)(H2,46,47,59)/t18-,19-,20-,21-,26+,28-,29-,30-,31-/m0/s1
InChIKey 
SCVSKHRCADRJOS-WDJJPNJRSA-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)