Ligand profile

CHEMBL4551784

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₄₀H₄₈F₅N₇O₁₀
pchembl 6.51 ~309.0 nM
Mol. weight 881.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4551784
UniProt (similar protein)
Q2G036
pchembl
6.510 (~309.0 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 881.85 Da
LogP (Crippen) 1.97
H-bond donors 5
H-bond acceptors 10
TPSA 216.02 Ų
Rotatable bonds 8
Aromatic rings 2 / 5
Heavy atoms 62
Fraction sp³ C 0.53
Formula C₄₀H₄₈F₅N₇O₁₀

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 216.0
  • −1 ≤ LogP ≤ 5 1.97
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 881.9
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 216.0
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)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1
InChI 
InChI=1S/C40H48F5N7O10/c1-19-13-30-38(59)61-22(4)31(37(58)51-12-6-7-29(51)36(57)50(5)32(21(3)53)34(55)46-20(2)35(56)52(30)18-19)49-33(54)28(16-23-14-24(41)17-25(42)15-23)48-39(60)47-26-8-10-27(11-9-26)62-40(43,44)45/h8-11,14-15,17,19-22,28-32,53H,6-7,12-13,16,18H2,1-5H3,(H,46,55)(H,49,54)(H2,47,48,60)/t19-,20+,21+,22+,28+,29+,30+,31+,32+/m1/s1
InChIKey 
TUYLBCJYVDIPFF-GQXYWMQVSA-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)