Ligand profile

CHEMBL3680041

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₁H₃₆N₆O₄S₂

pchembl 8.70 ~2.0 nM

Mol. weight 620.80 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3680041
UniProt (similar protein): O94925
pchembl: 8.700 (~2.0 nM)
Target protein: KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 620.80 Da

LogP (Crippen) 4.97

H-bond donors 2

H-bond acceptors 9

TPSA 143.90 Å²

Rotatable bonds 16

Aromatic rings 4 / 4

Heavy atoms 43

Fraction sp³ C 0.35

Formula C₃₁H₃₆N₆O₄S₂

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 143.9
−1 ≤ LogP ≤ 5 4.97

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 620.8
LogP ≤ 5 4.97
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 9

Veber's rules Fail

Rotatable bonds ≤ 10 16
TPSA ≤ 140 Å² 143.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCS(=O)(=O)Cc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1

InChI

InChI=1S/C31H36N6O4S2/c1-2-3-18-43(40,41)22-25-13-9-12-24(19-25)21-28(38)32-27-17-16-26(34-35-27)14-7-8-15-30-36-37-31(42-30)33-29(39)20-23-10-5-4-6-11-23/h4-6,9-13,16-17,19H,2-3,7-8,14-15,18,20-22H2,1H3,(H,32,35,38)(H,33,37,39)

InChIKey

ORUUAQUZHRIPKH-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: 198761
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3680041 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3680041”) →

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)