Ligand profile

CHEMBL4475144

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₀H₂₈F₃N₇O₃Se
pchembl 9.00 ~1.0 nM
Mol. weight 670.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4475144
UniProt (similar protein)
O94925
pchembl
9.000 (~1.0 nM)
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 670.55 Da
LogP (Crippen) 4.64
H-bond donors 2
H-bond acceptors 8
TPSA 123.92 Ų
Rotatable bonds 12
Aromatic rings 5 / 5
Heavy atoms 44
Fraction sp³ C 0.27
Formula C₃₀H₂₈F₃N₇O₃Se

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 123.9
  • −1 ≤ LogP ≤ 5 4.64
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 670.6
  • LogP ≤ 5 4.64
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 123.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)[se]2)c2ccccc21
InChI 
InChI=1S/C30H28F3N7O3Se/c1-40-18-20(23-10-3-4-11-24(23)40)17-27(42)35-29-39-38-28(44-29)12-5-2-8-21-13-14-25(37-36-21)34-26(41)16-19-7-6-9-22(15-19)43-30(31,32)33/h3-4,6-7,9-11,13-15,18H,2,5,8,12,16-17H2,1H3,(H,34,37,41)(H,35,39,42)
InChIKey 
KXEMFXKENLKIDH-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
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)