Ligand profile

CHEMBL3675167

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₁H₃₄FN₇O₄S
pchembl 8.40 ~4.0 nM
Mol. weight 619.72 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675167
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 619.72 Da
LogP (Crippen) 5.01
H-bond donors 3
H-bond acceptors 9
TPSA 148.09 Ų
Rotatable bonds 15
Aromatic rings 4 / 4
Heavy atoms 44
Fraction sp³ C 0.32
Formula C₃₁H₃₄FN₇O₄S

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 5.01
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 619.7
  • LogP ≤ 5 5.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 148.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(CNC(=O)OCCF)c3)nn2)s1)c1ccccc1
InChI 
InChI=1S/C31H34FN7O4S/c1-21(24-10-3-2-4-11-24)29(41)35-30-39-38-28(44-30)13-6-5-12-25-14-15-26(37-36-25)34-27(40)19-22-8-7-9-23(18-22)20-33-31(42)43-17-16-32/h2-4,7-11,14-15,18,21H,5-6,12-13,16-17,19-20H2,1H3,(H,33,42)(H,34,37,40)(H,35,39,41)
InChIKey 
CYNFZSRTCXSKDS-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
228992
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)