Ligand profile

CHEMBL570439

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04286 — Isoaspartyl peptidase

Via homolog UniProt Q9H6P5 Formula C₂₉H₄₈N₆O₁₁
Mol. weight 656.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL570439
UniProt (similar protein)
Q9H6P5
Target protein
KP13_04286

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 656.73 Da
LogP (Crippen) -2.39
H-bond donors 8
H-bond acceptors 10
TPSA 275.72 Ų
Rotatable bonds 21
Aromatic rings 0 / 1
Heavy atoms 46
Fraction sp³ C 0.72
Formula C₂₉H₄₈N₆O₁₁

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 275.7
  • −1 ≤ LogP ≤ 5 -2.39
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 656.7
  • LogP ≤ 5 -2.39
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 275.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)C1(C)CO1)C(=O)O
InChI 
InChI=1S/C29H48N6O11/c1-7-15(4)23(31-16(5)37)27(43)35-20(12-36)26(42)32-17(8-9-22(30)39)24(40)33-18(10-14(2)3)25(41)34-19(28(44)45)11-21(38)29(6)13-46-29/h14-15,17-20,23,36H,7-13H2,1-6H3,(H2,30,39)(H,31,37)(H,32,42)(H,33,40)(H,34,41)(H,35,43)(H,44,45)/t15-,17-,18-,19-,20-,23-,29?/m0/s1
InChIKey 
PXGJENVBJZQBBS-PDRFSSDASA-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
Activity
Active
Binding sites
PF01112

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_04286.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 46

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)