Ligand profile

CHEMBL4562037

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₄₁H₄₈F₅N₇O₈
pchembl 6.48 ~331.1 nM
Mol. weight 861.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4562037
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 861.87 Da
LogP (Crippen) 3.26
H-bond donors 4
H-bond acceptors 8
TPSA 186.56 Ų
Rotatable bonds 6
Aromatic rings 2 / 6
Heavy atoms 61
Fraction sp³ C 0.54
Formula C₄₁H₄₈F₅N₇O₈

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 3.26
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 861.9
  • LogP ≤ 5 3.26
  • 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 
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(C(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChI 
InChI=1S/C41H48F5N7O8/c1-21-15-32-39(59)61-23(3)33(38(58)52-14-6-8-31(52)37(57)51-13-5-4-7-30(51)35(55)47-22(2)36(56)53(32)20-21)50-34(54)29(18-24-16-26(42)19-27(43)17-24)49-40(60)48-28-11-9-25(10-12-28)41(44,45)46/h9-12,16-17,19,21-23,29-33H,4-8,13-15,18,20H2,1-3H3,(H,47,55)(H,50,54)(H2,48,49,60)/t21-,22-,23-,29-,30-,31-,32-,33-/m0/s1
InChIKey 
AFTBDGMUBLLLQD-SAYJAXGKSA-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)