Ligand profile

CHEMBL3342324

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P0A6G7 Formula C₃₈H₅₀N₆O₈
pchembl 6.52 ~302.0 nM
Mol. weight 718.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3342324
UniProt (similar protein)
P0A6G7
pchembl
6.520 (~302.0 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 718.85 Da
LogP (Crippen) 1.02
H-bond donors 3
H-bond acceptors 8
TPSA 174.53 Ų
Rotatable bonds 8
Aromatic rings 1 / 4
Heavy atoms 52
Fraction sp³ C 0.50
Formula C₃₈H₅₀N₆O₈

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 174.5
  • −1 ≤ LogP ≤ 5 1.02
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 718.9
  • LogP ≤ 5 1.02
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 174.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChI 
InChI=1S/C38H50N6O8/c1-6-7-8-9-13-18-32(45)40-28(21-27-15-11-10-12-16-27)34(47)41-29-23-52-38(51)31-20-24(2)22-44(31)35(48)25(3)39-33(46)26(4)42(5)37(50)30-17-14-19-43(30)36(29)49/h6-13,15-16,18,24-26,28-31H,14,17,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)/b7-6+,9-8+,18-13+/t24-,25+,26+,28+,29+,30+,31+/m1/s1
InChIKey 
ZGRSXMWWGUOTAO-VIEJTCJKSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Activity
Active
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)