Ligand profile

ZINC33753214

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00315 — formate--tetrahydrofolate ligase

Via homolog UniProt Q2RM91 Formula C₂₀H₂₁N₇O₆
Tanimoto 0.67
Mol. weight 455.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33753214
UniProt (similar protein)
Q2RM91
Tanimoto
0.671
Target protein
HT085_RS00315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.43 Da
LogP (Crippen) 0.04
H-bond donors 5
H-bond acceptors 10
TPSA 202.28 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 33
Fraction sp³ C 0.25
Formula C₂₀H₂₁N₇O₆

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 202.3
  • −1 ≤ LogP ≤ 5 0.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.4
  • LogP ≤ 5 0.04
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 202.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChI 
InChI=1S/C20H21N7O6/c1-33-14(28)7-6-13(19(31)32)25-17(29)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)18(30)27-20(21)26-16/h2-5,9,13,22H,6-8H2,1H3,(H,25,29)(H,31,32)(H3,21,23,26,27,30)/t13-/m0/s1
InChIKey 
BNZPKFAGFVCCMO-ZDUSSCGKSA-N

Provenance

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

Method
LigQ nearest_k
Query
FOL
Homolog
Q2RM91

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00315.

PDB 9

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

Ligand PDB entry

ChEMBL 2

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)