Ligand profile

CHEMBL3679980

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₂H₃₇N₇O₄S
pchembl 8.40 ~4.0 nM
Mol. weight 615.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3679980
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 615.76 Da
LogP (Crippen) 4.41
H-bond donors 3
H-bond acceptors 9
TPSA 148.09 Ų
Rotatable bonds 16
Aromatic rings 4 / 4
Heavy atoms 44
Fraction sp³ C 0.34
Formula C₃₂H₃₇N₇O₄S

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 148.1
  • −1 ≤ LogP ≤ 5 4.41
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 615.8
  • LogP ≤ 5 4.41
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 148.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CNC(=O)COc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChI 
InChI=1S/C32H37N7O4S/c1-22(2)20-33-30(42)21-43-26-13-8-11-24(17-26)19-28(40)34-27-16-15-25(36-37-27)12-6-7-14-31-38-39-32(44-31)35-29(41)18-23-9-4-3-5-10-23/h3-5,8-11,13,15-17,22H,6-7,12,14,18-21H2,1-2H3,(H,33,42)(H,34,37,40)(H,35,39,41)
InChIKey 
YIPBNAJMHCASCU-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
229040
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)