Ligand profile

CHEMBL479799

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00494 — 60 kDa chaperonin

Via homolog UniProt P0A6F5 Formula C₂₁H₂₆N₆O
Mol. weight 378.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL479799
UniProt (similar protein)
P0A6F5
Target protein
KP13_00494

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 378.48 Da
LogP (Crippen) 3.96
H-bond donors 2
H-bond acceptors 6
TPSA 98.72 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.43
Formula C₂₁H₂₆N₆O

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 98.7
  • −1 ≤ LogP ≤ 5 3.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 378.5
  • LogP ≤ 5 3.96
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 98.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)n1nc(-c2ccc(NC(=O)C3CCCC3)cc2)c2c(N)ncnc21
InChI 
InChI=1S/C21H26N6O/c1-21(2,3)27-19-16(18(22)23-12-24-19)17(26-27)13-8-10-15(11-9-13)25-20(28)14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H,25,28)(H2,22,23,24)
InChIKey 
JHFJTTIYEGPPOW-UHFFFAOYSA-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
PF00118

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_00494.

PDB 4

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 50

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

Compound Similarity (Tanimoto)