Ligand profile

CHEMBL3675064

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₄H₃₉N₇O₃S

pchembl 8.40 ~4.0 nM

Mol. weight 625.80 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3675064
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 625.80 Da

LogP (Crippen) 5.06

H-bond donors 2

H-bond acceptors 8

TPSA 130.07 Å²

Rotatable bonds 13

Aromatic rings 4 / 5

Heavy atoms 45

Fraction sp³ C 0.38

Formula C₃₄H₃₉N₇O₃S

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 5.06

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 625.8
LogP ≤ 5 5.06
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

CC1(C)CCN(C(=O)Cc2cccc(CC(=O)Nc3nnc(CCCCc4ccc(NC(=O)Cc5ccccc5)nn4)s3)c2)C1

InChI

InChI=1S/C34H39N7O3S/c1-34(2)17-18-41(23-34)32(44)22-26-12-8-11-25(19-26)21-30(43)36-33-40-39-31(45-33)14-7-6-13-27-15-16-28(38-37-27)35-29(42)20-24-9-4-3-5-10-24/h3-5,8-12,15-16,19H,6-7,13-14,17-18,20-23H2,1-2H3,(H,35,38,42)(H,36,40,43)

InChIKey

KLOMZOZNBDGAMT-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: 228886
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3675064 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3675064”) →

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)