Ligand profile

CHEMBL3675040

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₅H₃₅N₇O₃S

pchembl 8.52 ~3.0 nM

Mol. weight 633.78 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3675040
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 633.78 Da

LogP (Crippen) 5.23

H-bond donors 3

H-bond acceptors 8

TPSA 138.86 Å²

Rotatable bonds 15

Aromatic rings 5 / 5

Heavy atoms 46

Fraction sp³ C 0.23

Formula C₃₅H₃₅N₇O₃S

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 138.9
−1 ≤ LogP ≤ 5 5.23

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 633.8
LogP ≤ 5 5.23
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 8

Veber's rules Fail

Rotatable bonds ≤ 10 15
TPSA ≤ 140 Å² 138.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CCNC(=O)c4ccccc4)c3)s2)nn1

InChI

InChI=1S/C35H35N7O3S/c43-31(23-25-10-3-1-4-11-25)37-30-19-18-29(39-40-30)16-7-8-17-33-41-42-35(46-33)38-32(44)24-27-13-9-12-26(22-27)20-21-36-34(45)28-14-5-2-6-15-28/h1-6,9-15,18-19,22H,7-8,16-17,20-21,23-24H2,(H,36,45)(H,37,40,43)(H,38,42,44)

InChIKey

WXOBDDMGGFCIRY-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: 228860
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3675040 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3675040”) →

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)