Ligand profile

CHEMBL5819053

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₅H₂₀BFN₂O₅
pchembl 6.20 ~631.0 nM
Mol. weight 338.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5819053
UniProt (similar protein)
P78540
pchembl
6.200 (~631.0 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.14 Da
LogP (Crippen) -0.07
H-bond donors 4
H-bond acceptors 5
TPSA 124.09 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.47
Formula C₁₅H₂₀BFN₂O₅

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 124.1
  • −1 ≤ LogP ≤ 5 -0.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.1
  • LogP ≤ 5 -0.07
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 124.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@]1(C(=O)O)CN(C(=O)c2ccc(F)cc2)C[C@@H]1CCCB(O)O
InChI 
InChI=1S/C15H20BFN2O5/c17-12-5-3-10(4-6-12)13(20)19-8-11(2-1-7-16(23)24)15(18,9-19)14(21)22/h3-6,11,23-24H,1-2,7-9,18H2,(H,21,22)/t11-,15-/m0/s1
InChIKey 
QDGDRGFHINWQKZ-NHYWBVRUSA-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
554013.0
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)