Ligand profile

CHEMBL5801265

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₇H₂₈BN₃O₄
pchembl 6.00 ~1.0 µM
Mol. weight 349.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5801265
UniProt (similar protein)
P78540
pchembl
6.000 (~1.0 µM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 349.24 Da
LogP (Crippen) -0.48
H-bond donors 5
H-bond acceptors 6
TPSA 133.04 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 25
Fraction sp³ C 0.59
Formula C₁₇H₂₈BN₃O₄

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 133.0
  • −1 ≤ LogP ≤ 5 -0.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 349.2
  • LogP ≤ 5 -0.48
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 133.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(Cc1ccccc1)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChI 
InChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15?,17-/m0/s1
InChIKey 
YNYVUJLGINQWRB-AYWPPYMVSA-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
893603.0
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)