Ligand profile

CHEMBL5560624

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₁₇H₁₀ClN₅O

pchembl 7.05 ~89.1 nM

Mol. weight 335.75 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5560624
UniProt (similar protein): P31153
pchembl: 7.050 (~89.1 nM)
Target protein: KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 335.75 Da

LogP (Crippen) 2.91

H-bond donors 0

H-bond acceptors 6

TPSA 76.50 Å²

Rotatable bonds 2

Aromatic rings 4 / 4

Heavy atoms 24

Fraction sp³ C 0.06

Formula C₁₇H₁₀ClN₅O

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 76.5
−1 ≤ LogP ≤ 5 2.91

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 335.8
LogP ≤ 5 2.91
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 76.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

N#CCn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21

InChI

InChI=1S/C17H10ClN5O/c18-11-3-4-13-14-10-22(7-5-19)21-16(14)17(24)23(15(13)8-11)12-2-1-6-20-9-12/h1-4,6,8-10H,7H2

InChIKey

ITPODMISVMJWNP-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' 'PF02773

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL5560624 →
UniProt UniProt P31153 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5560624”) →

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)