Ligand profile

CHEMBL4537982

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₄₁H₅₁F₂N₇O₈
pchembl 6.50 ~316.2 nM
Mol. weight 807.90 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4537982
UniProt (similar protein)
Q2G036
pchembl
6.500 (~316.2 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 807.90 Da
LogP (Crippen) 2.55
H-bond donors 4
H-bond acceptors 8
TPSA 186.56 Ų
Rotatable bonds 6
Aromatic rings 2 / 6
Heavy atoms 58
Fraction sp³ C 0.54
Formula C₄₁H₅₁F₂N₇O₈

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 2.55
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 807.9
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 186.6
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)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/C41H51F2N7O8/c1-22-10-12-29(13-11-22)45-41(57)46-30(19-26-17-27(42)20-28(43)18-26)35(51)47-34-25(4)58-40(56)33-16-23(2)21-50(33)37(53)24(3)44-36(52)31-8-5-6-14-48(31)38(54)32-9-7-15-49(32)39(34)55/h10-13,17-18,20,23-25,30-34H,5-9,14-16,19,21H2,1-4H3,(H,44,52)(H,47,51)(H2,45,46,57)/t23-,24-,25-,30-,31-,32-,33-,34-/m0/s1
InChIKey 
YYEGAPUPWRGEKG-PWUUNCOOSA-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)