Ligand profile

CHEMBL4536048

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₄₀H₄₆F₅N₇O₁₀
pchembl 6.48 ~331.1 nM
Mol. weight 879.84 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4536048
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 879.84 Da
LogP (Crippen) 1.99
H-bond donors 4
H-bond acceptors 10
TPSA 205.02 Ų
Rotatable bonds 7
Aromatic rings 2 / 6
Heavy atoms 62
Fraction sp³ C 0.53
Formula C₄₀H₄₆F₅N₇O₁₀

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 205.0
  • −1 ≤ LogP ≤ 5 1.99
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 879.8
  • LogP ≤ 5 1.99
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 205.0
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(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChI 
InChI=1S/C40H46F5N7O10/c1-20-13-30-38(58)61-22(3)32(37(57)50-10-4-5-29(50)36(56)51-11-12-60-19-31(51)34(54)46-21(2)35(55)52(30)18-20)49-33(53)28(16-23-14-24(41)17-25(42)15-23)48-39(59)47-26-6-8-27(9-7-26)62-40(43,44)45/h6-9,14-15,17,20-22,28-32H,4-5,10-13,16,18-19H2,1-3H3,(H,46,54)(H,49,53)(H2,47,48,59)/t20-,21-,22-,28-,29-,30-,31-,32-/m0/s1
InChIKey 
RVRBRBBKLROVLJ-DDABEWFOSA-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)