Ligand profile

ZINC4655041

Virtual-screening candidate from ZINC.

Bound to: KP13_04201 — Phosphoserine aminotransferase

Via homolog UniProt Q9RME2 Formula C₆H₁₅N₄O₆P
Tanimoto 0.51
Mol. weight 270.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4655041
UniProt (similar protein)
Q9RME2
Tanimoto
0.514
Target protein
KP13_04201

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.18 Da
LogP (Crippen) -1.99
H-bond donors 6
H-bond acceptors 6
TPSA 180.98 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.67
Formula C₆H₁₅N₄O₆P

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 181.0
  • −1 ≤ LogP ≤ 5 -1.99
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 270.2
  • LogP ≤ 5 -1.99
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 181.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCO[P@@](=O)(O)OC[C@H](N)C(=O)O
InChI 
InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
InChIKey 
GSDBGCKBBJVPNC-BYPYZUCNSA-N

Provenance

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

Method
LigQ nearest_k
Query
SEP
Homolog
Q9RME2

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_04201.

PDB 3

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

Ligand PDB entry

ChEMBL 1

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

Compound Potency (pchembl)

ZINC 37

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

Compound Similarity (Tanimoto)