Ligand profile

CHEMBL4553794

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₈H₁₇BN₂O₄
pchembl 6.20 ~631.0 nM
Mol. weight 216.05 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4553794
UniProt (similar protein)
P78540
pchembl
6.200 (~631.0 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.05 Da
LogP (Crippen) -1.76
H-bond donors 5
H-bond acceptors 5
TPSA 115.81 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.88
Formula C₈H₁₇BN₂O₄

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 115.8
  • −1 ≤ LogP ≤ 5 -1.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.0
  • LogP ≤ 5 -1.76
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 115.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O
InChI 
InChI=1S/C8H17BN2O4/c10-8(7(12)13)5-11-4-6(8)2-1-3-9(14)15/h6,11,14-15H,1-5,10H2,(H,12,13)/t6-,8-/m0/s1
InChIKey 
NDZPRHZISXYFRQ-XPUUQOCRSA-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
553938.0
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)