Ligand profile

CHEMBL5863488

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₄H₃₀BN₃O₄
pchembl 6.20 ~631.0 nM
Mol. weight 315.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5863488
UniProt (similar protein)
P78540
pchembl
6.200 (~631.0 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 315.22 Da
LogP (Crippen) -0.70
H-bond donors 4
H-bond acceptors 6
TPSA 110.26 Ų
Rotatable bonds 10
Aromatic rings 0 / 1
Heavy atoms 22
Fraction sp³ C 0.93
Formula C₁₄H₃₀BN₃O₄

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 110.3
  • −1 ≤ LogP ≤ 5 -0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 315.2
  • LogP ≤ 5 -0.70
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 110.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)CCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChI 
InChI=1S/C14H30BN3O4/c1-3-17(4-2)8-9-18-10-12(6-5-7-15(21)22)14(16,11-18)13(19)20/h12,21-22H,3-11,16H2,1-2H3,(H,19,20)/t12-,14-/m0/s1
InChIKey 
APLAVBPRRARDIY-JSGCOSHPSA-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
553989.0
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)