Ligand profile

CHEMBL4440992

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₉H₁₈BNO₄
pchembl 6.20 ~631.0 nM
Mol. weight 215.06 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4440992
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 215.06 Da
LogP (Crippen) -0.18
H-bond donors 4
H-bond acceptors 4
TPSA 103.78 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.89
Formula C₉H₁₈BNO₄

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 103.8
  • −1 ≤ LogP ≤ 5 -0.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.1
  • LogP ≤ 5 -0.18
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 103.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@]1(C(=O)O)CCC[C@@H]1CCCB(O)O
InChI 
InChI=1S/C9H18BNO4/c11-9(8(12)13)5-1-3-7(9)4-2-6-10(14)15/h7,14-15H,1-6,11H2,(H,12,13)/t7-,9+/m1/s1
InChIKey 
HBEGNHDSKKYWSU-APPZFPTMSA-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
553924.0
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)