Ligand profile

CHEMBL3675043

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₂₉H₂₈F₃N₇O₃S
pchembl 8.52 ~3.0 nM
Mol. weight 611.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675043
UniProt (similar protein)
O94925
pchembl
8.520 (~3.0 nM)
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 611.65 Da
LogP (Crippen) 4.43
H-bond donors 3
H-bond acceptors 8
TPSA 138.86 Ų
Rotatable bonds 13
Aromatic rings 4 / 4
Heavy atoms 43
Fraction sp³ C 0.28
Formula C₂₉H₂₈F₃N₇O₃S

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 138.9
  • −1 ≤ LogP ≤ 5 4.43
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 611.7
  • LogP ≤ 5 4.43
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 138.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CNC(=O)C(F)(F)F)c3)s2)nn1
InChI 
InChI=1S/C29H28F3N7O3S/c30-29(31,32)27(42)33-18-21-10-6-9-20(15-21)17-25(41)35-28-39-38-26(43-28)12-5-4-11-22-13-14-23(37-36-22)34-24(40)16-19-7-2-1-3-8-19/h1-3,6-10,13-15H,4-5,11-12,16-18H2,(H,33,42)(H,34,37,40)(H,35,39,41)
InChIKey 
UYLOTMLFPXCLCF-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
228863
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)