Ligand profile

CHEMBL5853762

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₁H₂₃BN₂O₄
pchembl 6.82 ~151.4 nM
Mol. weight 258.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5853762
UniProt (similar protein)
P78540
pchembl
6.820 (~151.4 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.13 Da
LogP (Crippen) -0.62
H-bond donors 4
H-bond acceptors 5
TPSA 93.03 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 18
Fraction sp³ C 0.91
Formula C₁₁H₂₃BN₂O₄

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 93.0
  • −1 ≤ LogP ≤ 5 -0.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.1
  • LogP ≤ 5 -0.62
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 93.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1
InChI 
InChI=1S/C11H23BN2O4/c1-14(2)9-7-11(10(15)16,13-8-9)5-3-4-6-12(17)18/h9,13,17-18H,3-8H2,1-2H3,(H,15,16)/t9-,11+/m1/s1
InChIKey 
IORNXDMTXQOZMS-KOLCDFICSA-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
1199382.0
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)