Ligand profile

CHEMBL3675038

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₀H₃₄N₈O₃S

pchembl 8.52 ~3.0 nM

Mol. weight 586.72 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3675038
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 586.72 Da

LogP (Crippen) 4.08

H-bond donors 4

H-bond acceptors 8

TPSA 150.89 Å²

Rotatable bonds 14

Aromatic rings 4 / 4

Heavy atoms 42

Fraction sp³ C 0.30

Formula C₃₀H₃₄N₈O₃S

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 150.9
−1 ≤ LogP ≤ 5 4.08

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 586.7
LogP ≤ 5 4.08
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 8

Veber's rules Fail

Rotatable bonds ≤ 10 14
TPSA ≤ 140 Å² 150.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCNC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1

InChI

InChI=1S/C30H34N8O3S/c1-2-31-29(41)32-20-23-12-8-11-22(17-23)19-27(40)34-30-38-37-28(42-30)14-7-6-13-24-15-16-25(36-35-24)33-26(39)18-21-9-4-3-5-10-21/h3-5,8-12,15-17H,2,6-7,13-14,18-20H2,1H3,(H2,31,32,41)(H,33,36,39)(H,34,38,40)

InChIKey

YGLLYYNZGOITKU-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: 228858
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3675038 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3675038”) →

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)