Ligand profile

CHEMBL4572719

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₂₄H₂₀F₂N₆O
pchembl 7.00 ~100.0 nM
Mol. weight 446.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4572719
UniProt (similar protein)
P31153
pchembl
7.000 (~100.0 nM)
Target protein
KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.46 Da
LogP (Crippen) 4.16
H-bond donors 1
H-bond acceptors 6
TPSA 70.70 Ų
Rotatable bonds 3
Aromatic rings 5 / 6
Heavy atoms 33
Fraction sp³ C 0.21
Formula C₂₄H₂₀F₂N₆O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 70.7
  • −1 ≤ LogP ≤ 5 4.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.5
  • LogP ≤ 5 4.16
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 70.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1[nH]c2c(N3CCC(F)(F)C3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2nccn2c1
InChI 
InChI=1S/C24H20F2N6O/c1-15-19(17-7-8-18-27-10-12-30(18)13-17)23(33)32-22(28-15)21(31-11-9-24(25,26)14-31)20(29-32)16-5-3-2-4-6-16/h2-8,10,12-13,28H,9,11,14H2,1H3
InChIKey 
JGNXZXGMRSLDFQ-UHFFFAOYSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00438' 'PF02772' 'PF02773

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_02726.

PDB 20

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)