Ligand profile

CHEMBL3706402

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P13444 Formula C₁₅H₂₆N₇O₁₄P₃S
pchembl 6.89 ~128.8 nM
Mol. weight 653.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3706402
UniProt (similar protein)
P13444
pchembl
6.890 (~128.8 nM)
Target protein
KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 653.40 Da
LogP (Crippen) -2.15
H-bond donors 10
H-bond acceptors 16
TPSA 345.25 Ų
Rotatable bonds 14
Aromatic rings 2 / 3
Heavy atoms 40
Fraction sp³ C 0.60
Formula C₁₅H₂₆N₇O₁₄P₃S

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 345.2
  • −1 ≤ LogP ≤ 5 -2.15
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 653.4
  • LogP ≤ 5 -2.15
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 345.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CSCCC(N)C(=O)O)OP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C15H26N7O14P3S/c16-6(15(25)26)1-2-40-3-7(35-39(32,33)36-38(30,31)21-37(27,28)29)11-9(23)10(24)14(34-11)22-5-20-8-12(17)18-4-19-13(8)22/h4-7,9-11,14,23-24H,1-3,16H2,(H,25,26)(H,32,33)(H2,17,18,19)(H4,21,27,28,29,30,31)/t6?,7-,9-,10+,11+,14+/m0/s1
InChIKey 
FBOLNTODBBAPDR-CHCQOLDJSA-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)