Ligand profile

CHEMBL5748082

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₆H₂₂BClN₂O₅
pchembl 6.20 ~631.0 nM
Mol. weight 368.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5748082
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 368.63 Da
LogP (Crippen) 0.38
H-bond donors 4
H-bond acceptors 5
TPSA 124.09 Ų
Rotatable bonds 7
Aromatic rings 1 / 2
Heavy atoms 25
Fraction sp³ C 0.50
Formula C₁₆H₂₂BClN₂O₅

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 124.1
  • −1 ≤ LogP ≤ 5 0.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 368.6
  • LogP ≤ 5 0.38
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 124.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@]1(C(=O)O)CN(C(=O)Cc2ccc(Cl)cc2)C[C@@H]1CCCB(O)O
InChI 
InChI=1S/C16H22BClN2O5/c18-13-5-3-11(4-6-13)8-14(21)20-9-12(2-1-7-17(24)25)16(19,10-20)15(22)23/h3-6,12,24-25H,1-2,7-10,19H2,(H,22,23)/t12-,16-/m0/s1
InChIKey 
DSNMHMKTWPXHTM-LRDDRELGSA-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
554011.0
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)