Ligand profile

ZINC2139781

Virtual-screening candidate from ZINC.

Bound to: KP13_15895 — Agmatinase

Via homolog UniProt G7JFU5 Formula C₈H₁₆NO₇P
Tanimoto 0.52
Mol. weight 269.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2139781
UniProt (similar protein)
G7JFU5
Tanimoto
0.517
Target protein
KP13_15895

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 269.19 Da
LogP (Crippen) -0.41
H-bond donors 5
H-bond acceptors 4
TPSA 158.15 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.75
Formula C₈H₁₆NO₇P

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 158.2
  • −1 ≤ LogP ≤ 5 -0.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 269.2
  • LogP ≤ 5 -0.41
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 158.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCCC[C@@H](C(=O)O)P(=O)(O)O)C(=O)O
InChI 
InChI=1S/C8H16NO7P/c9-5(7(10)11)3-1-2-4-6(8(12)13)17(14,15)16/h5-6H,1-4,9H2,(H,10,11)(H,12,13)(H2,14,15,16)/t5-,6-/m0/s1
InChIKey 
MBNZSMCURPDTOH-WDSKDSINSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
ORN
Homolog
G7JFU5

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_15895.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)