Ligand profile

ZINC404265

Virtual-screening candidate from ZINC.

Bound to: KP13_31808 — 5-methyltetrahydropteroyltriglutamate-- homocysteine methyltransferase

Via homolog UniProt P82610 Formula C₁₅H₁₅N₇O₂
Tanimoto 0.68
Mol. weight 325.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC404265
UniProt (similar protein)
P82610
Tanimoto
0.683
Target protein
KP13_31808

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.33 Da
LogP (Crippen) 0.92
H-bond donors 3
H-bond acceptors 8
TPSA 144.14 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.13
Formula C₁₅H₁₅N₇O₂

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 144.1
  • −1 ≤ LogP ≤ 5 0.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.3
  • LogP ≤ 5 0.92
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 144.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
InChI 
InChI=1S/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)
InChIKey 
LWCXZSDKANNOAR-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
MTX
Homolog
P82610

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_31808.

PDB 6

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)