Ligand profile

CHEMBL4586300

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₄₁H₅₃F₂N₇O₉
pchembl 6.46 ~346.7 nM
Mol. weight 825.91 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4586300
UniProt (similar protein)
Q2G036
pchembl
6.460 (~346.7 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 825.91 Da
LogP (Crippen) 1.63
H-bond donors 5
H-bond acceptors 9
TPSA 206.79 Ų
Rotatable bonds 8
Aromatic rings 2 / 5
Heavy atoms 59
Fraction sp³ C 0.54
Formula C₄₁H₅₃F₂N₇O₉

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 206.8
  • −1 ≤ LogP ≤ 5 1.63
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 825.9
  • LogP ≤ 5 1.63
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 206.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChI 
InChI=1S/C41H53F2N7O9/c1-7-25-10-12-29(13-11-25)45-41(58)46-30(18-26-16-27(42)19-28(43)17-26)35(52)47-33-24(5)59-40(57)32-15-21(2)20-50(32)37(54)22(3)44-36(53)34(23(4)51)48(6)38(55)31-9-8-14-49(31)39(33)56/h10-13,16-17,19,21-24,30-34,51H,7-9,14-15,18,20H2,1-6H3,(H,44,53)(H,47,52)(H2,45,46,58)/t21-,22-,23-,24-,30-,31-,32-,33-,34-/m0/s1
InChIKey 
DEBVNRXWDWZPCH-LUYSPTTLSA-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)