Ligand profile

CHEMBL3675019

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₁H₃₆N₈O₃S
pchembl 8.30 ~5.0 nM
Mol. weight 600.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675019
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 600.75 Da
LogP (Crippen) 3.43
H-bond donors 3
H-bond acceptors 9
TPSA 142.10 Ų
Rotatable bonds 15
Aromatic rings 4 / 4
Heavy atoms 43
Fraction sp³ C 0.32
Formula C₃₁H₃₆N₈O₃S

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 142.1
  • −1 ≤ LogP ≤ 5 3.43
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 600.7
  • LogP ≤ 5 3.43
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 142.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChI 
InChI=1S/C31H36N8O3S/c1-39(2)21-29(42)32-20-24-12-8-11-23(17-24)19-28(41)34-31-38-37-30(43-31)14-7-6-13-25-15-16-26(36-35-25)33-27(40)18-22-9-4-3-5-10-22/h3-5,8-12,15-17H,6-7,13-14,18-21H2,1-2H3,(H,32,42)(H,33,36,40)(H,34,38,41)
InChIKey 
JBOQQOBAULBGND-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
228839
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)