Ligand profile

CHEMBL3675121

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₂H₃₇N₇O₃S
pchembl 8.40 ~4.0 nM
Mol. weight 599.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675121
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 599.76 Da
LogP (Crippen) 4.71
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 0.34
Formula C₃₂H₃₇N₇O₃S

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 4.71
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 599.8
  • LogP ≤ 5 4.71
  • 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 
CC(C)(C)NC(=O)Cc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChI 
InChI=1S/C32H37N7O3S/c1-32(2,3)35-29(42)21-24-13-9-12-23(18-24)20-27(40)33-26-17-16-25(36-37-26)14-7-8-15-30-38-39-31(43-30)34-28(41)19-22-10-5-4-6-11-22/h4-6,9-13,16-18H,7-8,14-15,19-21H2,1-3H3,(H,35,42)(H,33,37,40)(H,34,39,41)
InChIKey 
ZTEPQVZVYWUHRZ-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
228943
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)