Ligand profile

CHEMBL3675060

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₂H₃₅N₇O₃S
pchembl 8.40 ~4.0 nM
Mol. weight 597.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675060
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 597.75 Da
LogP (Crippen) 4.77
H-bond donors 2
H-bond acceptors 8
TPSA 130.07 Ų
Rotatable bonds 13
Aromatic rings 4 / 5
Heavy atoms 43
Fraction sp³ C 0.34
Formula C₃₂H₃₅N₇O₃S

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 130.1
  • −1 ≤ LogP ≤ 5 4.77
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 597.7
  • LogP ≤ 5 4.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 130.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CN4CCCCC4=O)c3)s2)nn1
InChI 
InChI=1S/C32H35N7O3S/c40-28(20-23-9-2-1-3-10-23)33-27-17-16-26(35-36-27)13-4-5-14-30-37-38-32(43-30)34-29(41)21-24-11-8-12-25(19-24)22-39-18-7-6-15-31(39)42/h1-3,8-12,16-17,19H,4-7,13-15,18,20-22H2,(H,33,36,40)(H,34,38,41)
InChIKey 
ZNISZWYGODMAFN-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
228882
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)