Ligand profile

ZINC200768411

Virtual-screening candidate from ZINC.

Bound to: KP13_00831 — Serine hydroxymethyltransferase

Via homolog UniProt P0A825 Formula C₁₅H₁₆N₆O₄
Tanimoto 0.57
Mol. weight 344.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC200768411
UniProt (similar protein)
P0A825
Tanimoto
0.568
Target protein
KP13_00831

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.33 Da
LogP (Crippen) -0.08
H-bond donors 5
H-bond acceptors 7
TPSA 153.44 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.20
Formula C₁₅H₁₆N₆O₄

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 153.4
  • −1 ≤ LogP ≤ 5 -0.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.3
  • LogP ≤ 5 -0.08
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 153.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)O)cc1)N2C=O
InChI 
InChI=1S/C15H16N6O4/c16-15-19-12-11(13(23)20-15)21(7-22)10(6-18-12)5-17-9-3-1-8(2-4-9)14(24)25/h1-4,7,10,17H,5-6H2,(H,24,25)(H4,16,18,19,20,23)/t10-/m0/s1
InChIKey 
CQQLECJFFZOOBZ-JTQLQIEISA-N

Provenance

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

Method
LigQ sequence
Query
FFO
Homolog
P0A825

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_00831.

PDB 12

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)