Ligand profile

CHEMBL4546432

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₄₀H₄₆F₅N₇O₈
pchembl 6.26 ~549.5 nM
Mol. weight 847.84 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4546432
UniProt (similar protein)
Q2G036
pchembl
6.260 (~549.5 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 847.84 Da
LogP (Crippen) 3.01
H-bond donors 4
H-bond acceptors 8
TPSA 186.56 Ų
Rotatable bonds 6
Aromatic rings 2 / 6
Heavy atoms 60
Fraction sp³ C 0.53
Formula C₄₀H₄₆F₅N₇O₈

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 3.01
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 847.8
  • LogP ≤ 5 3.01
  • 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]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)OC(=O)[C@@H]2CCCN2C1=O
InChI 
InChI=1S/C40H46F5N7O8/c1-21-35(55)52-16-6-9-31(52)38(58)60-22(2)32(37(57)51-15-5-8-30(51)36(56)50-14-4-3-7-29(50)34(54)46-21)49-33(53)28(19-23-17-25(41)20-26(42)18-23)48-39(59)47-27-12-10-24(11-13-27)40(43,44)45/h10-13,17-18,20-22,28-32H,3-9,14-16,19H2,1-2H3,(H,46,54)(H,49,53)(H2,47,48,59)/t21-,22-,28-,29-,30-,31-,32-/m0/s1
InChIKey 
VZPCTYXYROFNQP-MLQIYEICSA-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)