Ligand profile

CHEMBL4745275

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₀H₂₁BN₂O₄
pchembl 8.40 ~4.0 nM
Mol. weight 244.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4745275
UniProt (similar protein)
P78540
pchembl
8.400 (~4.0 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.10 Da
LogP (Crippen) -0.84
H-bond donors 5
H-bond acceptors 5
TPSA 115.81 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.90
Formula C₁₀H₂₁BN₂O₄

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 -0.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.1
  • LogP ≤ 5 -0.84
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 115.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChI 
InChI=1S/C10H21BN2O4/c12-8-3-6-13-10(7-8,9(14)15)4-1-2-5-11(16)17/h8,13,16-17H,1-7,12H2,(H,14,15)/t8-,10+/m0/s1
InChIKey 
XMBOQSCEOFRXBH-WCBMZHEXSA-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)