Ligand profile

CHEMBL2418997

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₉H₂₉BCl₂N₂O₄
pchembl 6.48 ~331.1 nM
Mol. weight 431.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2418997
UniProt (similar protein)
P78540
pchembl
6.480 (~331.1 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.17 Da
LogP (Crippen) 2.67
H-bond donors 4
H-bond acceptors 5
TPSA 107.02 Ų
Rotatable bonds 10
Aromatic rings 1 / 2
Heavy atoms 28
Fraction sp³ C 0.63
Formula C₁₉H₂₉BCl₂N₂O₄

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 2.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 431.2
  • LogP ≤ 5 2.67
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • 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)C1CCN(CCc2ccc(Cl)cc2Cl)CC1
InChI 
InChI=1S/C19H29BCl2N2O4/c21-16-4-3-14(17(22)13-16)5-10-24-11-6-15(7-12-24)19(23,18(25)26)8-1-2-9-20(27)28/h3-4,13,15,27-28H,1-2,5-12,23H2,(H,25,26)
InChIKey 
TZUNJQFRWWARNO-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)