Ligand profile

CHEMBL3675173

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₂₉H₂₉F₃N₆O₄S
pchembl 8.30 ~5.0 nM
Mol. weight 614.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675173
UniProt (similar protein)
O94925
pchembl
8.300 (~5.0 nM)
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 614.65 Da
LogP (Crippen) 5.21
H-bond donors 3
H-bond acceptors 9
TPSA 139.22 Ų
Rotatable bonds 13
Aromatic rings 4 / 4
Heavy atoms 43
Fraction sp³ C 0.31
Formula C₂₉H₂₉F₃N₆O₄S

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 139.2
  • −1 ≤ LogP ≤ 5 5.21
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 614.7
  • LogP ≤ 5 5.21
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 139.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(O)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1
InChI 
InChI=1S/C29H29F3N6O4S/c1-18(39)21-8-4-6-19(14-21)16-25(40)33-24-13-12-22(35-36-24)9-2-3-11-27-37-38-28(43-27)34-26(41)17-20-7-5-10-23(15-20)42-29(30,31)32/h4-8,10,12-15,18,39H,2-3,9,11,16-17H2,1H3,(H,33,36,40)(H,34,38,41)
InChIKey 
FNGCBYYTXYQKQI-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
228998
Curation
pdb_similarity_tanimoto
Binding sites
PF04960

External resources

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

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)