Ligand profile

CHEMBL3675101

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₁H₃₆N₈O₂S

pchembl 8.40 ~4.0 nM

Mol. weight 584.75 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3675101
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 584.75 Da

LogP (Crippen) 5.12

H-bond donors 4

H-bond acceptors 9

TPSA 149.50 Å²

Rotatable bonds 15

Aromatic rings 4 / 4

Heavy atoms 42

Fraction sp³ C 0.32

Formula C₃₁H₃₆N₈O₂S

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 149.5
−1 ≤ LogP ≤ 5 5.12

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 584.8
LogP ≤ 5 5.12
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 9

Veber's rules Fail

Rotatable bonds ≤ 10 15
TPSA ≤ 140 Å² 149.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1nccn1Cc1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1

InChI

InChI=1S/C31H36N8O2S/c1-22-34-16-17-39(22)21-25-11-7-10-24(18-25)20-28(40)35-27(33)15-14-26(32)12-5-6-13-30-37-38-31(42-30)36-29(41)19-23-8-3-2-4-9-23/h2-4,7-11,16-18,32H,5-6,12-15,19-21H2,1H3,(H2,33,35,40)(H,36,38,41)

InChIKey

FKWAPTAZKOGWII-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: 228923
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3675101 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3675101”) →

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)