Ligand profile

CHEMBL3679982

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₂₉H₂₈F₃N₇O₃S
pchembl 8.40 ~4.0 nM
Mol. weight 611.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3679982
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 611.65 Da
LogP (Crippen) 4.76
H-bond donors 3
H-bond acceptors 9
TPSA 131.02 Ų
Rotatable bonds 12
Aromatic rings 4 / 5
Heavy atoms 43
Fraction sp³ C 0.31
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 131.0
  • −1 ≤ LogP ≤ 5 4.76
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 611.7
  • LogP ≤ 5 4.76
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 131.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1cccc2c1CNC2)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1
InChI 
InChI=1S/C29H28F3N7O3S/c30-29(31,32)42-22-9-3-5-18(13-22)14-25(40)35-28-39-38-27(43-28)10-2-1-8-21-11-12-24(37-36-21)34-26(41)15-19-6-4-7-20-16-33-17-23(19)20/h3-7,9,11-13,33H,1-2,8,10,14-17H2,(H,34,37,41)(H,35,39,40)
InChIKey 
ABLRXHMOFAHQKI-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
229042
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)