Ligand profile

CHEMBL3675067

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₂H₃₇N₇O₃S

pchembl 8.52 ~3.0 nM

Mol. weight 599.76 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3675067
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 599.76 Da

LogP (Crippen) 4.67

H-bond donors 2

H-bond acceptors 8

TPSA 130.07 Å²

Rotatable bonds 15

Aromatic rings 4 / 4

Heavy atoms 43

Fraction sp³ C 0.34

Formula C₃₂H₃₇N₇O₃S

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 4.67

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 599.8
LogP ≤ 5 4.67
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 8

Veber's rules Fail

Rotatable bonds ≤ 10 15
TPSA ≤ 140 Å² 130.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

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

InChI

InChI=1S/C32H37N7O3S/c1-3-18-39(2)31(42)22-25-13-9-12-24(19-25)21-29(41)34-32-38-37-30(43-32)15-8-7-14-26-16-17-27(36-35-26)33-28(40)20-23-10-5-4-6-11-23/h4-6,9-13,16-17,19H,3,7-8,14-15,18,20-22H2,1-2H3,(H,33,36,40)(H,34,38,41)

InChIKey

FZISIHOFBCWMHR-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: 228889
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3675067 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3675067”) →

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)