Ligand profile

ZINC1688613

Virtual-screening candidate from ZINC.

Bound to: KP13_03348 — putative hydrolase

Via homolog UniProt O58376 Formula C₉H₁₈N₃O₄P
Tanimoto 0.50
Mol. weight 263.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1688613
UniProt (similar protein)
O58376
Tanimoto
0.500
Target protein
KP13_03348

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.23 Da
LogP (Crippen) -1.02
H-bond donors 3
H-bond acceptors 4
TPSA 146.34 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.67
Formula C₉H₁₈N₃O₄P

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 146.3
  • −1 ≤ LogP ≤ 5 -1.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.2
  • LogP ≤ 5 -1.02
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 146.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)CCP(=O)(CCC(N)=O)CCC(N)=O
InChI 
InChI=1S/C9H18N3O4P/c10-7(13)1-4-17(16,5-2-8(11)14)6-3-9(12)15/h1-6H2,(H2,10,13)(H2,11,14)(H2,12,15)
InChIKey 
RTPJQJWHYUSMRD-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
P6W
Homolog
O58376

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_03348.

PDB 6

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 24

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

Compound Similarity (Tanimoto)