Ligand profile

CHEMBL6012295

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₅H₃₀BN₃O₅
pchembl 6.70 ~199.5 nM
Mol. weight 343.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6012295
UniProt (similar protein)
P78540
pchembl
6.700 (~199.5 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.23 Da
LogP (Crippen) -0.70
H-bond donors 6
H-bond acceptors 6
TPSA 144.91 Ų
Rotatable bonds 8
Aromatic rings 0 / 1
Heavy atoms 24
Fraction sp³ C 0.87
Formula C₁₅H₃₀BN₃O₅

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 144.9
  • −1 ≤ LogP ≤ 5 -0.70
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 343.2
  • LogP ≤ 5 -0.70
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 144.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChI 
InChI=1S/C15H30BN3O5/c1-14(2,3)11(17)12(20)19-10-8-15(13(21)22,18-9-10)6-4-5-7-16(23)24/h10-11,18,23-24H,4-9,17H2,1-3H3,(H,19,20)(H,21,22)/t10-,11-,15-/m1/s1
InChIKey 
KUVXBHWEJBTSOG-UEKVPHQBSA-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
1199352.0
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)