Ligand profile

CHEMBL3675059

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₂H₃₀BrN₉O₃S

pchembl 8.70 ~2.0 nM

Mol. weight 700.62 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3675059
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 700.62 Da

LogP (Crippen) 4.74

H-bond donors 3

H-bond acceptors 10

TPSA 164.64 Å²

Rotatable bonds 14

Aromatic rings 5 / 5

Heavy atoms 46

Fraction sp³ C 0.22

Formula C₃₂H₃₀BrN₉O₃S

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 164.6
−1 ≤ LogP ≤ 5 4.74

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 700.6
LogP ≤ 5 4.74
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 14
TPSA ≤ 140 Å² 164.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CNC(=O)c4ccc(Br)nn4)c3)s2)nn1

InChI

InChI=1S/C32H30BrN9O3S/c33-26-15-14-25(38-39-26)31(45)34-20-23-10-6-9-22(17-23)19-29(44)36-32-42-41-30(46-32)12-5-4-11-24-13-16-27(40-37-24)35-28(43)18-21-7-2-1-3-8-21/h1-3,6-10,13-17H,4-5,11-12,18-20H2,(H,34,45)(H,35,40,43)(H,36,42,44)

InChIKey

RIDHNGWFXZVTFG-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: 228881
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3675059 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3675059”) →

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)