Ligand profile

CHEMBL4561247

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₂₈H₂₆N₄O

pchembl 7.18 ~66.1 nM

Mol. weight 434.54 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4561247
UniProt (similar protein): P31153
pchembl: 7.180 (~66.1 nM)
Target protein: KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.54 Da

LogP (Crippen) 6.26

H-bond donors 1

H-bond acceptors 4

TPSA 63.05 Å²

Rotatable bonds 3

Aromatic rings 5 / 6

Heavy atoms 33

Fraction sp³ C 0.25

Formula C₂₈H₂₆N₄O

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 63.1
−1 ≤ LogP ≤ 5 6.26

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 434.5
LogP ≤ 5 6.26
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 63.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1[nH]c2c(C3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1

InChI

InChI=1S/C28H26N4O/c1-18-24(22-14-15-23-21(17-22)13-8-16-29-23)28(33)32-27(30-18)25(19-9-4-2-5-10-19)26(31-32)20-11-6-3-7-12-20/h3,6-8,11-17,19,30H,2,4-5,9-10H2,1H3

InChIKey

AORXTRJVKPFSIL-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 CHEMBL4561247 →
UniProt UniProt P31153 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4561247”) →

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)