Ligand profile

CHEMBL3679963

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₀H₃₀F₃N₇O₃S

pchembl 8.40 ~4.0 nM

Mol. weight 625.68 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3679963
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 625.68 Da

LogP (Crippen) 5.00

H-bond donors 3

H-bond acceptors 8

TPSA 138.86 Å²

Rotatable bonds 13

Aromatic rings 4 / 4

Heavy atoms 44

Fraction sp³ C 0.30

Formula C₃₀H₃₀F₃N₇O₃S

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 5.00

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 625.7
LogP ≤ 5 5.00
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 8

Veber's rules Fail

Rotatable bonds ≤ 10 13
TPSA ≤ 140 Å² 138.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(NC(=O)C(F)(F)F)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1

InChI

InChI=1S/C30H30F3N7O3S/c1-19(34-28(43)30(31,32)33)22-11-7-10-21(16-22)18-25(41)35-24-15-14-23(37-38-24)12-5-6-13-27-39-40-29(44-27)36-26(42)17-20-8-3-2-4-9-20/h2-4,7-11,14-16,19H,5-6,12-13,17-18H2,1H3,(H,34,43)(H,35,38,41)(H,36,40,42)

InChIKey

YHCFJDHOCLZHNL-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: 229023
Curation: pdb_similarity_tanimoto
Binding sites: PF04960

External resources

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

ChEMBL ChEMBL compound CHEMBL3679963 →
UniProt UniProt O94925 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3679963”) →

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)