Ligand profile

CHEMBL4743587

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₄H₂₈BN₃O₆
pchembl 6.28 ~524.8 nM
Mol. weight 345.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4743587
UniProt (similar protein)
P78540
pchembl
6.280 (~524.8 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 345.21 Da
LogP (Crippen) -1.97
H-bond donors 7
H-bond acceptors 7
TPSA 165.14 Ų
Rotatable bonds 9
Aromatic rings 0 / 1
Heavy atoms 24
Fraction sp³ C 0.86
Formula C₁₄H₂₈BN₃O₆

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 165.1
  • −1 ≤ LogP ≤ 5 -1.97
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 345.2
  • LogP ≤ 5 -1.97
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 165.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(O)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChI 
InChI=1S/C14H28BN3O6/c1-13(2,22)10(16)11(19)18-9-7-14(12(20)21,17-8-9)5-3-4-6-15(23)24/h9-10,17,22-24H,3-8,16H2,1-2H3,(H,18,19)(H,20,21)/t9-,10-,14-/m1/s1
InChIKey 
LEJCPQUNZRIXOZ-GPCCPHFNSA-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
1199370.0
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)