Ligand profile

CHEMBL5774581

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₄H₂₆BN₃O₄
pchembl 6.55 ~281.8 nM
Mol. weight 311.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5774581
UniProt (similar protein)
P78540
pchembl
6.550 (~281.8 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 311.19 Da
LogP (Crippen) -0.61
H-bond donors 4
H-bond acceptors 6
TPSA 113.68 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 22
Fraction sp³ C 0.86
Formula C₁₄H₂₆BN₃O₄

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 113.7
  • −1 ≤ LogP ≤ 5 -0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 311.2
  • LogP ≤ 5 -0.61
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 113.7
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@@]2(CCCCB(O)OC2=O)C1
InChI 
InChI=1S/C14H26BN3O4/c1-9(2)11(16)12(19)18-10-7-14(17-8-10)5-3-4-6-15(21)22-13(14)20/h9-11,17,21H,3-8,16H2,1-2H3,(H,18,19)/t10-,11+,14+/m1/s1
InChIKey 
HMZBZPGFUGYYIH-SUNKGSAMSA-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
1199368.0
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)