Ligand profile

ZINC8626487

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00315 — formate--tetrahydrofolate ligase

Via homolog UniProt Q2RM91 Formula C₂₀H₂₁N₇O₆
Tanimoto 0.84
Mol. weight 455.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8626487
UniProt (similar protein)
Q2RM91
Tanimoto
0.839
Target protein
HT085_RS00315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.43 Da
LogP (Crippen) -0.00
H-bond donors 6
H-bond acceptors 9
TPSA 213.28 Ų
Rotatable bonds 10
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 213.3
  • −1 ≤ LogP ≤ 5 -0.00
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 455.4
  • LogP ≤ 5 -0.00
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 213.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(=O)c2nc(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChI 
InChI=1S/C20H21N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,9,13,22H,5-8H2,(H,25,30)(H,28,29)(H,32,33)(H3,21,23,26,27,31)/t13-/m0/s1
InChIKey 
QXARTGUOGAZGKO-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)