Ligand profile

CHEMBL3675100

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₂H₄₁N₇O₃S
pchembl 8.52 ~3.0 nM
Mol. weight 603.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675100
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 603.79 Da
LogP (Crippen) 4.88
H-bond donors 5
H-bond acceptors 8
TPSA 160.78 Ų
Rotatable bonds 17
Aromatic rings 3 / 3
Heavy atoms 43
Fraction sp³ C 0.41
Formula C₃₂H₄₁N₇O₃S

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 160.8
  • −1 ≤ LogP ≤ 5 4.88
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 603.8
  • LogP ≤ 5 4.88
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 160.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CNC(=O)Cc1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChI 
InChI=1S/C32H41N7O3S/c1-22(2)21-35-28(40)19-24-11-8-12-25(17-24)20-29(41)36-27(34)16-15-26(33)13-6-7-14-31-38-39-32(43-31)37-30(42)18-23-9-4-3-5-10-23/h3-5,8-12,17,22,33H,6-7,13-16,18-21H2,1-2H3,(H,35,40)(H2,34,36,41)(H,37,39,42)
InChIKey 
WIMHCVLGCFQVGD-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
228922
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)