Ligand profile

CHEMBL4571843

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₂₁H₂₄N₄O

pchembl 7.00 ~100.0 nM

Mol. weight 348.45 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4571843
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 348.45 Da

LogP (Crippen) 3.87

H-bond donors 1

H-bond acceptors 4

TPSA 53.40 Å²

Rotatable bonds 3

Aromatic rings 3 / 5

Heavy atoms 26

Fraction sp³ C 0.43

Formula C₂₁H₂₄N₄O

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 53.4
−1 ≤ LogP ≤ 5 3.87

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 348.5
LogP ≤ 5 3.87
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 53.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1C1CC1

InChI

InChI=1S/C21H24N4O/c1-14-17(15-10-11-15)21(26)25-20(22-14)19(24-12-6-3-7-13-24)18(23-25)16-8-4-2-5-9-16/h2,4-5,8-9,15,22H,3,6-7,10-13H2,1H3

InChIKey

JVSHTWYQKXJQDS-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.

ChEMBL ChEMBL compound CHEMBL4571843 →
UniProt UniProt P31153 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4571843”) →

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)