Ligand profile

CHEMBL4764455

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₀H₂₃BN₄O₆S
pchembl 10.00 ~0.1 nM
Mol. weight 338.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4764455
UniProt (similar protein)
P78540
pchembl
10.000 (~0.1 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.20 Da
LogP (Crippen) -3.25
H-bond donors 6
H-bond acceptors 7
TPSA 179.21 Ų
Rotatable bonds 9
Aromatic rings 0 / 1
Heavy atoms 22
Fraction sp³ C 0.90
Formula C₁₀H₂₃BN₄O₆S

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 179.2
  • −1 ≤ LogP ≤ 5 -3.25
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 338.2
  • LogP ≤ 5 -3.25
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 179.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChI 
InChI=1S/C10H23BN4O6S/c12-4-5-14-22(20,21)15-6-8(2-1-3-11(18)19)10(13,7-15)9(16)17/h8,14,18-19H,1-7,12-13H2,(H,16,17)/t8-,10-/m0/s1
InChIKey 
UPENKSHEALUCNG-WPRPVWTQSA-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
Binding sites
PF00491

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_02722.

PDB 12

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)