Ligand profile

CHEMBL2418992

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₁H₂₃BN₂O₄
pchembl 6.19 ~645.7 nM
Mol. weight 258.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2418992
UniProt (similar protein)
P78540
pchembl
6.190 (~645.7 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) -0.59
H-bond donors 5
H-bond acceptors 5
TPSA 115.81 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 115.8
  • −1 ≤ LogP ≤ 5 -0.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.1
  • LogP ≤ 5 -0.59
  • 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)C1CCNCC1
InChI 
InChI=1S/C11H23BN2O4/c13-11(10(15)16,5-1-2-6-12(17)18)9-3-7-14-8-4-9/h9,14,17-18H,1-8,13H2,(H,15,16)
InChIKey 
FCXWVVAHJVUIQP-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)