Ligand profile

CHEMBL5899394

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₈H₂₈BN₃O₄
pchembl 6.00 ~1.0 µM
Mol. weight 361.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5899394
UniProt (similar protein)
P78540
pchembl
6.000 (~1.0 µM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 361.25 Da
LogP (Crippen) -0.33
H-bond donors 5
H-bond acceptors 6
TPSA 119.05 Ų
Rotatable bonds 7
Aromatic rings 1 / 3
Heavy atoms 26
Fraction sp³ C 0.61
Formula C₁₈H₂₈BN₃O₄

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 119.1
  • −1 ≤ LogP ≤ 5 -0.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 361.3
  • LogP ≤ 5 -0.33
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 119.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@]1(C(=O)O)CN(C[C@@H]2Cc3ccccc3CN2)C[C@@H]1CCCB(O)O
InChI 
InChI=1S/C18H28BN3O4/c20-18(17(23)24)12-22(10-15(18)6-3-7-19(25)26)11-16-8-13-4-1-2-5-14(13)9-21-16/h1-2,4-5,15-16,21,25-26H,3,6-12,20H2,(H,23,24)/t15-,16-,18-/m0/s1
InChIKey 
BAUWSNBVHYHCAD-BQFCYCMXSA-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
893567.0
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)