Ligand profile

ZINC3806987

Virtual-screening candidate from ZINC.

Bound to: VK055_3237 — 5,10-methylenetetrahydrofolate reductase

Via homolog UniProt P0AEZ1 Formula C₁₈H₂₁N₅O₆S₂
Tanimoto 0.75
Mol. weight 467.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3806987
UniProt (similar protein)
P0AEZ1
Tanimoto
0.746
Target protein
VK055_3237

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.53 Da
LogP (Crippen) 0.98
H-bond donors 6
H-bond acceptors 9
TPSA 187.50 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.39
Formula C₁₈H₂₁N₅O₆S₂

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 187.5
  • −1 ≤ LogP ≤ 5 0.98
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 467.5
  • LogP ≤ 5 0.98
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 187.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(c(=O)[nH]1)S[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)CN2
InChI 
InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9-,10-/m0/s1
InChIKey 
HHKAOUMVRGSKLS-UWVGGRQHSA-N

Provenance

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

Method
LigQ sequence
Query
4HF
Homolog
P0AEZ1

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3237.

PDB 2

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)