Ligand profile

CHEMBL4746323

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₄H₂₈BN₃O₅
pchembl 6.48 ~331.1 nM
Mol. weight 329.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4746323
UniProt (similar protein)
P78540
pchembl
6.480 (~331.1 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.21 Da
LogP (Crippen) -1.09
H-bond donors 6
H-bond acceptors 6
TPSA 144.91 Ų
Rotatable bonds 9
Aromatic rings 0 / 1
Heavy atoms 23
Fraction sp³ C 0.86
Formula C₁₄H₂₈BN₃O₅

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 -1.09
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 329.2
  • LogP ≤ 5 -1.09
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 144.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChI 
InChI=1S/C14H28BN3O5/c1-9(2)11(16)12(19)18-10-7-14(13(20)21,17-8-10)5-3-4-6-15(22)23/h9-11,17,22-23H,3-8,16H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+,14-/m1/s1
InChIKey 
GRDCIXKDANGFSB-UHIISALHSA-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
1199348.0
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)