Ligand profile

CHEMBL4749434

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₂H₂₄BN₃O₅
pchembl 6.30 ~501.2 nM
Mol. weight 301.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4749434
UniProt (similar protein)
P78540
pchembl
6.300 (~501.2 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.15 Da
LogP (Crippen) -1.78
H-bond donors 5
H-bond acceptors 6
TPSA 150.11 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 21
Fraction sp³ C 0.83
Formula C₁₂H₂₄BN₃O₅

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 150.1
  • −1 ≤ LogP ≤ 5 -1.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.2
  • LogP ≤ 5 -1.78
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 150.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)[C@@H]1C
InChI 
InChI=1S/C12H24BN3O5/c1-7(14)10(17)16-6-9(3-4-13(20)21)5-12(15,8(16)2)11(18)19/h7-9,20-21H,3-6,14-15H2,1-2H3,(H,18,19)/t7-,8-,9-,12+/m0/s1
InChIKey 
MHNMIXAVOLTFGT-PHGLEFOZSA-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)