Ligand profile

CHEMBL4532810

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₄₂H₅₃F₂N₇O₈
pchembl 6.48 ~331.1 nM
Mol. weight 821.92 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4532810
UniProt (similar protein)
Q2G036
pchembl
6.480 (~331.1 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 821.92 Da
LogP (Crippen) 2.80
H-bond donors 4
H-bond acceptors 8
TPSA 186.56 Ų
Rotatable bonds 7
Aromatic rings 2 / 6
Heavy atoms 59
Fraction sp³ C 0.55
Formula C₄₂H₅₃F₂N₇O₈

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 186.6
  • −1 ≤ LogP ≤ 5 2.80
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 821.9
  • LogP ≤ 5 2.80
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 186.6
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)N3CCCC[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/C42H53F2N7O8/c1-5-26-11-13-30(14-12-26)46-42(58)47-31(20-27-18-28(43)21-29(44)19-27)36(52)48-35-25(4)59-41(57)34-17-23(2)22-51(34)38(54)24(3)45-37(53)32-9-6-7-15-49(32)39(55)33-10-8-16-50(33)40(35)56/h11-14,18-19,21,23-25,31-35H,5-10,15-17,20,22H2,1-4H3,(H,45,53)(H,48,52)(H2,46,47,58)/t23-,24-,25-,31-,32-,33-,34-,35-/m0/s1
InChIKey 
IUSAKVJVOXSIAJ-UFYAXEQYSA-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)