Ligand profile

CHEMBL4567848

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q2G036 Formula C₄₀H₅₁N₇O₈
pchembl 6.30 ~501.2 nM
Mol. weight 757.89 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4567848
UniProt (similar protein)
Q2G036
pchembl
6.300 (~501.2 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 757.89 Da
LogP (Crippen) 1.88
H-bond donors 4
H-bond acceptors 8
TPSA 186.56 Ų
Rotatable bonds 6
Aromatic rings 2 / 6
Heavy atoms 55
Fraction sp³ C 0.53
Formula C₄₀H₅₁N₇O₈

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 1.88
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 757.9
  • LogP ≤ 5 1.88
  • 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](Cc2ccccc2)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/C40H51N7O8/c1-24-14-16-28(17-15-24)42-40(54)44-29(21-27-10-5-4-6-11-27)34(48)43-30-23-55-39(53)33-20-25(2)22-47(33)36(50)26(3)41-35(49)31-12-7-8-18-45(31)38(52)32-13-9-19-46(32)37(30)51/h4-6,10-11,14-17,25-26,29-33H,7-9,12-13,18-23H2,1-3H3,(H,41,49)(H,43,48)(H2,42,44,54)/t25-,26+,29+,30+,31+,32+,33+/m1/s1
InChIKey 
CFCNKBNDWQNSIO-OMRDMUBESA-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)