Ligand profile

CHEMBL5963400

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₂H₂₄BN₃O₅
pchembl 6.25 ~562.3 nM
Mol. weight 301.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5963400
UniProt (similar protein)
P78540
pchembl
6.250 (~562.3 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.15 Da
LogP (Crippen) -1.72
H-bond donors 6
H-bond acceptors 6
TPSA 144.91 Ų
Rotatable bonds 8
Aromatic rings 0 / 1
Heavy atoms 21
Fraction sp³ C 0.83
Formula C₁₂H₂₄BN₃O₅

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 144.9
  • −1 ≤ LogP ≤ 5 -1.72
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 301.2
  • LogP ≤ 5 -1.72
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 144.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChI 
InChI=1S/C12H24BN3O5/c1-8(14)10(17)16-9-6-12(11(18)19,15-7-9)4-2-3-5-13(20)21/h8-9,15,20-21H,2-7,14H2,1H3,(H,16,17)(H,18,19)/t8-,9+,12+/m0/s1
InChIKey 
XEUFODRNAHJEMF-YGOYTEALSA-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
1199346.0
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)