Ligand profile

CHEMBL3679964

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₀H₃₈N₆O₅S₂

pchembl 8.52 ~3.0 nM

Mol. weight 626.81 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3679964
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 626.81 Da

LogP (Crippen) 4.38

H-bond donors 4

H-bond acceptors 10

TPSA 175.05 Å²

Rotatable bonds 18

Aromatic rings 3 / 3

Heavy atoms 43

Fraction sp³ C 0.40

Formula C₃₀H₃₈N₆O₅S₂

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 175.0
−1 ≤ LogP ≤ 5 4.38

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 626.8
LogP ≤ 5 4.38
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 18
TPSA ≤ 140 Å² 175.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CS(=O)(=O)CCCOc1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1

InChI

InChI=1S/C30H38N6O5S2/c1-43(39,40)18-8-17-41-25-13-7-11-23(19-25)21-27(37)33-26(32)16-15-24(31)12-5-6-14-29-35-36-30(42-29)34-28(38)20-22-9-3-2-4-10-22/h2-4,7,9-11,13,19,31H,5-6,8,12,14-18,20-21H2,1H3,(H2,32,33,37)(H,34,36,38)

InChIKey

ZZAJINAWOBFPRF-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: 229024
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3679964 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3679964”) →

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)