Ligand profile

CHEMBL3675134

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₁H₃₅N₇O₄S
pchembl 8.40 ~4.0 nM
Mol. weight 601.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675134
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 601.73 Da
LogP (Crippen) 5.06
H-bond donors 3
H-bond acceptors 9
TPSA 148.09 Ų
Rotatable bonds 14
Aromatic rings 4 / 4
Heavy atoms 43
Fraction sp³ C 0.32
Formula C₃₁H₃₅N₇O₄S

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 5.06
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 601.7
  • LogP ≤ 5 5.06
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 148.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C(C)c4ccccc4)s3)nn2)c1
InChI 
InChI=1S/C31H35N7O4S/c1-3-42-31(41)32-20-23-11-9-10-22(18-23)19-27(39)33-26-17-16-25(35-36-26)14-7-8-15-28-37-38-30(43-28)34-29(40)21(2)24-12-5-4-6-13-24/h4-6,9-13,16-18,21H,3,7-8,14-15,19-20H2,1-2H3,(H,32,41)(H,33,36,39)(H,34,38,40)
InChIKey 
YGLLUTUPXNTCKH-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
228956
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)