Ligand profile

CHEMBL4577962

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₄₀H₄₉F₂N₇O₈
pchembl 6.27 ~537.0 nM
Mol. weight 793.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4577962
UniProt (similar protein)
Q2G036
pchembl
6.270 (~537.0 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 793.87 Da
LogP (Crippen) 2.16
H-bond donors 4
H-bond acceptors 8
TPSA 186.56 Ų
Rotatable bonds 6
Aromatic rings 2 / 6
Heavy atoms 57
Fraction sp³ C 0.53
Formula C₄₀H₄₉F₂N₇O₈

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 2.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 793.9
  • LogP ≤ 5 2.16
  • 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]2COC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChI 
InChI=1S/C40H49F2N7O8/c1-22-9-11-28(12-10-22)44-40(56)46-29(18-25-16-26(41)19-27(42)17-25)34(50)45-30-21-57-39(55)33-15-23(2)20-49(33)36(52)24(3)43-35(51)31-7-4-5-13-47(31)38(54)32-8-6-14-48(32)37(30)53/h9-12,16-17,19,23-24,29-33H,4-8,13-15,18,20-21H2,1-3H3,(H,43,51)(H,45,50)(H2,44,46,56)/t23-,24-,29-,30-,31-,32-,33-/m0/s1
InChIKey 
PREJOBNWINCNEQ-PKIBPUDISA-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)