Ligand profile

CHEMBL2418829

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₂₀H₃₁BN₂O₄
pchembl 7.33 ~46.8 nM
Mol. weight 374.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2418829
UniProt (similar protein)
P78540
pchembl
7.330 (~46.8 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.29 Da
LogP (Crippen) 1.85
H-bond donors 4
H-bond acceptors 5
TPSA 107.02 Ų
Rotatable bonds 9
Aromatic rings 1 / 3
Heavy atoms 27
Fraction sp³ C 0.65
Formula C₂₀H₃₁BN₂O₄

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 107.0
  • −1 ≤ LogP ≤ 5 1.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.3
  • LogP ≤ 5 1.85
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 107.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccccc1
InChI 
InChI=1S/C20H31BN2O4/c22-20(19(24)25,10-4-5-11-21(26)27)16-12-17-8-9-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,6-7,16-18,26-27H,4-5,8-14,22H2,(H,24,25)
InChIKey 
PAJPDHPEMJKHGD-UHFFFAOYSA-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)