Ligand profile

CHEMBL5955172

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₁H₂₄BN₃O₄
pchembl 6.72 ~190.5 nM
Mol. weight 273.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5955172
UniProt (similar protein)
P78540
pchembl
6.720 (~190.5 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 273.14 Da
LogP (Crippen) -1.64
H-bond donors 6
H-bond acceptors 6
TPSA 127.84 Ų
Rotatable bonds 9
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 0.91
Formula C₁₁H₂₄BN₃O₄

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 127.8
  • −1 ≤ LogP ≤ 5 -1.64
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 273.1
  • LogP ≤ 5 -1.64
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 127.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCN[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1
InChI 
InChI=1S/C11H24BN3O4/c13-5-6-14-9-7-11(10(16)17,15-8-9)3-1-2-4-12(18)19/h9,14-15,18-19H,1-8,13H2,(H,16,17)/t9-,11+/m1/s1
InChIKey 
CABRXYGRLPADHQ-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
1199386.0
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)