Ligand profile

CHEMBL4568635

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₃₁H₃₁N₅O₃
pchembl 7.00 ~100.0 nM
Mol. weight 521.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4568635
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 521.62 Da
LogP (Crippen) 4.63
H-bond donors 3
H-bond acceptors 6
TPSA 114.51 Ų
Rotatable bonds 8
Aromatic rings 5 / 5
Heavy atoms 39
Fraction sp³ C 0.19
Formula C₃₁H₃₁N₅O₃

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 114.5
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 521.6
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 114.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2c(CNC(=O)[C@@H](N)C(C)C)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChI 
InChI=1S/C31H31N5O3/c1-19(2)27(32)30(37)33-18-24-25(21-14-16-23(39-3)17-15-21)31(38)36-29(34-24)26(20-10-6-4-7-11-20)28(35-36)22-12-8-5-9-13-22/h4-17,19,27,34H,18,32H2,1-3H3,(H,33,37)/t27-/m0/s1
InChIKey 
SXNIFMBRMBGAGM-MHZLTWQESA-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)