Ligand profile

CHEMBL4567650

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₂₅H₂₅N₅O₂

pchembl 7.00 ~100.0 nM

Mol. weight 427.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4567650
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 427.51 Da

LogP (Crippen) 3.75

H-bond donors 2

H-bond acceptors 5

TPSA 96.49 Å²

Rotatable bonds 4

Aromatic rings 4 / 5

Heavy atoms 32

Fraction sp³ C 0.24

Formula C₂₅H₂₅N₅O₂

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

TPSA ≤ 90 Å² 96.5
−1 ≤ LogP ≤ 5 3.75

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 427.5
LogP ≤ 5 3.75
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 96.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(C(N)=O)cc1

InChI

InChI=1S/C25H25N5O2/c1-16-20(17-10-12-19(13-11-17)23(26)31)25(32)30-24(27-16)22(29-14-6-3-7-15-29)21(28-30)18-8-4-2-5-9-18/h2,4-5,8-13,27H,3,6-7,14-15H2,1H3,(H2,26,31)

InChIKey

PABMYSZRTMBGJL-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 CHEMBL4567650 →
UniProt UniProt P31153 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4567650”) →

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)