Ligand profile

CHEMBL2418828

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₃H₂₅BN₂O₄
pchembl 7.07 ~85.1 nM
Mol. weight 284.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2418828
UniProt (similar protein)
P78540
pchembl
7.070 (~85.1 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.16 Da
LogP (Crippen) -0.06
H-bond donors 5
H-bond acceptors 5
TPSA 115.81 Ų
Rotatable bonds 7
Aromatic rings 0 / 2
Heavy atoms 20
Fraction sp³ C 0.92
Formula C₁₃H₂₅BN₂O₄

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 -0.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.2
  • LogP ≤ 5 -0.06
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 115.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2
InChI 
InChI=1S/C13H25BN2O4/c15-13(12(17)18,5-1-2-6-14(19)20)9-7-10-3-4-11(8-9)16-10/h9-11,16,19-20H,1-8,15H2,(H,17,18)
InChIKey 
VLHDRLRRYMNFDE-UHFFFAOYSA-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)