Ligand profile

ZINC22062147

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P82610 Formula C₂₂H₂₆N₈O₅
Tanimoto 0.78
Mol. weight 482.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22062147
UniProt (similar protein)
P82610
Tanimoto
0.785
Target protein
KP13_31808

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.50 Da
LogP (Crippen) 0.45
H-bond donors 3
H-bond acceptors 12
TPSA 188.54 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 35
Fraction sp³ C 0.32
Formula C₂₂H₂₆N₈O₅

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 188.5
  • −1 ≤ LogP ≤ 5 0.45
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 482.5
  • LogP ≤ 5 0.45
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 188.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC
InChI 
InChI=1S/C22H26N8O5/c1-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-6-4-12(5-7-14)20(32)27-15(21(33)35-3)8-9-16(31)34-2/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,32)(H4,23,24,25,28,29)/t15-/m0/s1
InChIKey 
DIQFVFAFHNQUTG-HNNXBMFYSA-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)