Ligand profile

CHEMBL3675036

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₂₈H₂₉N₇O₃S

pchembl 8.52 ~3.0 nM

Mol. weight 543.65 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3675036
UniProt (similar protein): O94925
pchembl: 8.520 (~3.0 nM)
Target protein: KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 543.65 Da

LogP (Crippen) 4.21

H-bond donors 3

H-bond acceptors 8

TPSA 138.86 Å²

Rotatable bonds 12

Aromatic rings 4 / 4

Heavy atoms 39

Fraction sp³ C 0.25

Formula C₂₈H₂₉N₇O₃S

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 138.9
−1 ≤ LogP ≤ 5 4.21

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 543.7
LogP ≤ 5 4.21
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 8

Veber's rules Fail

Rotatable bonds ≤ 10 12
TPSA ≤ 140 Å² 138.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(=O)Nc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1

InChI

InChI=1S/C28H29N7O3S/c1-19(36)29-23-12-7-10-21(16-23)18-26(38)31-28-35-34-27(39-28)13-6-5-11-22-14-15-24(33-32-22)30-25(37)17-20-8-3-2-4-9-20/h2-4,7-10,12,14-16H,5-6,11,13,17-18H2,1H3,(H,29,36)(H,30,33,37)(H,31,35,38)

InChIKey

LUPKTWUOXFHXMW-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
Activity: 228856
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3675036 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3675036”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05261.

PDB 14

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)