Ligand profile

CHEMBL3675030

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₀H₃₃N₇O₃S

pchembl 8.40 ~4.0 nM

Mol. weight 571.71 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3675030
UniProt (similar protein): O94925
pchembl: 8.400 (~4.0 nM)
Target protein: KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 571.71 Da

LogP (Crippen) 4.23

H-bond donors 2

H-bond acceptors 8

TPSA 130.07 Å²

Rotatable bonds 13

Aromatic rings 4 / 4

Heavy atoms 41

Fraction sp³ C 0.30

Formula C₃₀H₃₃N₇O₃S

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 130.1
−1 ≤ LogP ≤ 5 4.23

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 571.7
LogP ≤ 5 4.23
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 8

Veber's rules Fail

Rotatable bonds ≤ 10 13
TPSA ≤ 140 Å² 130.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(=O)N(C)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1

InChI

InChI=1S/C30H33N7O3S/c1-21(38)37(2)20-24-12-8-11-23(17-24)19-28(40)32-30-36-35-29(41-30)14-7-6-13-25-15-16-26(34-33-25)31-27(39)18-22-9-4-3-5-10-22/h3-5,8-12,15-17H,6-7,13-14,18-20H2,1-2H3,(H,31,34,39)(H,32,36,40)

InChIKey

STZUPNMNUOTWKL-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: 228850
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3675030 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3675030”) →

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)